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95962-95-1 | 1H-Imidazole-4-carbothioamide
CAS No: 95962-95-1 Catalog No: AG00IJOP MDL No:MFCD00233357
Product Description
Catalog Number:
AG00IJOP
Chemical Name:
1H-Imidazole-4-carbothioamide
CAS Number:
95962-95-1
Molecular Formula:
C4H5N3S
Molecular Weight:
127.1676
MDL Number:
MFCD00233357
IUPAC Name:
1H-imidazole-5-carbothioamide
InChI:
InChI=1S/C4H5N3S/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)(H,6,7)
InChI Key:
CUOPCGNBQZKKNU-UHFFFAOYSA-N
SMILES:
NC(=S)c1c[nH]cn1
Properties
Complexity:
104
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
127.02g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
127.165g/mol
Monoisotopic Mass:
127.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
86.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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