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Home> Hot Product Listed T   > Thiourea, N-formyl-N-[(methylamino)methyl]- (9CI)
361442-00-4 structure

Thiourea, N-formyl-N-[(methylamino)methyl]- (9CI)

Iupac Name:2-(3-hydroxy-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CAS No.:361442-00-4
Molecular Weight:325.405
Molecular Formula:C13H11NOS (isomer)
Names and Identifiers
Synonyms

1-formyl-1-[(methylamino)methyl]thiourea CTK5C8504 DTXSID20666248 n-carbamothioyl-n-[(methylamino)methyl]formamide OR328084 thiourea, n-formyl-n-[(methylamino)methyl]- thiourea,n-formyl-n-[ methyl]-

Inchi
InChI=1S/C17H27NO5/c1-15(2,3)23-14(21)18-12(13(19)20)16-5-10-4-11(6-16)8-17(22,7-10)9-16/h10-12,22H,4-9H2,1-3H3,(H,18,21)(H,19,20)
InChkey
UKCKDSNFBFHSHC-UHFFFAOYSA-N
Canonical Smiles
CC(C)(C)OC(=O)NC(C(=O)O)C12CC3CC(C1)CC(C3)(C2)O
Properties
Density
1.21
Flash Point
185.2°C
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
FULL JOINT 0_10 view >
Registered companies:
Registrant / Supplier details Latest dossier received
Patheon Austria GmbH & Co KG 2010
Piramal Healthcare UK Ltd 2013
Swords Laboratories 2014
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:325.405g/mol
  • Molecular Formula:C13H11NOS
  • Compound Is Canonicalized:True
  • Exact Mass:325.189
  • Monoisotopic Mass:325.189
  • Complexity:510
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:95.9A^2
  • Heavy Atom Count:23
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:3
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAAAAAAAHgAQCAAAD2zBgAQCCALABgAI AACQGAAAAAAAAAAAAIGIAAECABIAgCAMQAAEBgAQAAG47PTPAAAAAAAAAAAAAAYAAAAAAAAAAAAA AA==
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