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180791-11-1 | 4-Pyridinecarbothioamide, 2-(heptylthio)-
CAS No: 180791-11-1 Catalog No: AG0022CL MDL No:
Product Description
Catalog Number:
AG0022CL
Chemical Name:
4-Pyridinecarbothioamide, 2-(heptylthio)-
CAS Number:
180791-11-1
Molecular Formula:
C13H20N2S2
Molecular Weight:
268.4413
IUPAC Name:
2-heptylsulfanylpyridine-4-carbothioamide
InChI:
InChI=1S/C13H20N2S2/c1-2-3-4-5-6-9-17-12-10-11(13(14)16)7-8-15-12/h7-8,10H,2-6,9H2,1H3,(H2,14,16)
InChI Key:
AJNMECKXIAFBNG-UHFFFAOYSA-N
SMILES:
CCCCCCCSc1cc(ccn1)C(=S)N
Properties
Complexity:
222
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
268.107g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
268.437g/mol
Monoisotopic Mass:
268.107g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
96.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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