(3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate

C16H12ClN3OS2 — CID 3950354

IUPAC(3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate
SMILESCc1cc(C)c(C#N)c(SC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN3OS2/c1-9-7-10(2)19-15(13(9)8-18)23-16(22)20-14(21)11-3-5-12(17)6-4-11/h3-7H,1-2H3,(H,20,21,22)
InChIKeyJCDHCSBVZXUHNA-UHFFFAOYSA-N
MW361.88 g/mol
LogP4.03
Rot. Bonds2

About (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate

(3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate (PubChem CID 3950354) has the molecular formula C16H12ClN3OS2 and a molecular weight of 361.88 g/mol. Its IUPAC name is (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate.

Molecular Properties

Compound Name(3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate
PubChem CID3950354
Molecular FormulaC16H12ClN3OS2
Molecular Weight361.88 g/mol
Exact Mass361.01
IUPAC Name(3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate
SMILESCc1cc(C)c(C#N)c(SC(=S)NC(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C16H12ClN3OS2/c1-9-7-10(2)19-15(13(9)8-18)23-16(22)20-14(21)11-3-5-12(17)6-4-11/h3-7H,1-2H3,(H,20,21,22)
InChIKeyJCDHCSBVZXUHNA-UHFFFAOYSA-N
XLogP4.03
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,4-Dichloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinonitrile
CID 1416207
6-(4-Chlorophenyl)-2-{[2-(3-chlorophenyl)-2-oxoethyl]sulfanyl}nicotinonitrile
CID 4460950
2-[2-(4-Chloro-phenyl)-2-oxo-ethylsulfanyl]-4,6-dimethyl-nicotinamide
CID 606916
2-{[2-(3,4-Dichlorophenyl)-2-oxoethyl]sulfanyl}-4,6-dimethylnicotinonitrile
CID 1047162
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1039996
5-Chloro-4,6-dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 569448
3-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-1-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
CID 612430
6-[(2-amino-2-oxoethyl)sulfanyl]-4-(4-chlorophenyl)-5-cyano-2-methyl-N-(2-methylphenyl)pyridine-3-carboxamide
CID 1929462
5-Acetyl-2-{[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl}-6-methylpyridine-3-carbonitrile
CID 689505
2-((2-(4-Chlorophenyl)-2-oxoethyl)thio)-4,5,6-trimethylnicotinonitrile
CID 745544
5-Acetyl-4-(4-chlorophenyl)-6-methyl-2-(methylsulfanyl)pyridine-3-carbonitrile
CID 805895
2-{[2-(4-Chlorophenyl)-2-oxoethyl]sulfanyl}-6-cyclopropyl-4-(trifluoromethyl)nicotinonitrile
CID 2216829

Frequently Asked Questions

What is the IUPAC name of (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate?
The IUPAC name of (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate (CID 3950354) is (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate.
What is the SMILES notation for (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate?
The canonical SMILES for (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate is Cc1cc(C)c(C#N)c(SC(=S)NC(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate?
The InChIKey is JCDHCSBVZXUHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3OS2/c1-9-7-10(2)19-15(13(9)8-18)23-16(22)20-14(21)11-3-5-12(17)6-4-11/h3-7H,1-2H3,(H,20,21,22).
What are the key properties of (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate?
(3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate has a molecular weight of 361.88 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4,6-dimethyl-2-pyridinyl) N-(4-chlorobenzoyl)carbamodithioate is sourced from PubChem (CID 3950354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).