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1017781-31-5 | 1H-Pyrazole-4-carbothioamide
CAS No: 1017781-31-5 Catalog No: AG0005I9 MDL No:MFCD06738945
Product Description
Catalog Number:
AG0005I9
Chemical Name:
1H-Pyrazole-4-carbothioamide
CAS Number:
1017781-31-5
Molecular Formula:
C4H5N3S
Molecular Weight:
127.1676
MDL Number:
MFCD06738945
IUPAC Name:
1H-pyrazole-4-carbothioamide
InChI:
InChI=1S/C4H5N3S/c5-4(8)3-1-6-7-2-3/h1-2H,(H2,5,8)(H,6,7)
InChI Key:
DWCBNBCZIUCDGP-UHFFFAOYSA-N
SMILES:
NC(=S)c1c[nH]nc1
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:
-0.3
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