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Home> Hot Product Listed T   > T6518753
13431-36-2 structure

T6518753

Iupac Name:1-amino-3-propan-2-ylthiourea
CAS No.:13431-36-2
Molecular Weight:133.213
Molecular Formula:C16H13CLN4O (isomer)
Names and Identifiers
Synonyms

2-{1-[4-(1,3-dithiolan-2-yl)phenyl]-n-methylformamido}-n-(3-ethynylphenyl)acetamide MCULE-7341543511 MOLPORT-009-334-422 Z571514446 ZINC40146474

Inchi
InChI=1S/C4H11N3S/c1-3(2)6-4(8)7-5/h3H,5H2,1-2H3,(H2,6,7,8)
InChkey
WMFXGKCDSJXKHO-UHFFFAOYSA-N
Canonical Smiles
CC(C)NC(=S)NN
Properties
Melting Point
96 °C
Vapour
0.356mmHg at 25°C
Refractive Index
1.548
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36/37/39
HazardClass
IRRITANT
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 13431-36-2 EC: T6518753 ·ECHA C&L Inventory for CAS: CAS: 13431-36-2 EC: T6518753
Computational chemical data
  • Molecular Weight:133.213g/mol
  • Molecular Formula:C16H13CLN4O
  • Compound Is Canonicalized:True
  • Exact Mass:133.067
  • Monoisotopic Mass:133.067
  • Complexity:81.4
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:82.2A^2
  • Heavy Atom Count:8
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBjAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAQYAAAACCjBAAQDAALiAAAE AAAAAAAAAAAAAAsEIIAIAACAAAAAAAAAAAAQEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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