N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide

C16H10ClN3S3 — CID 10134090

IUPACN-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide
SMILESN#Cc1cc2c(=S)c(C(=S)NCc3ccc(Cl)cc3)c[nH]c2s1
InChIInChI=1S/C16H10ClN3S3/c17-10-3-1-9(2-4-10)7-19-15(22)13-8-20-16-12(14(13)21)5-11(6-18)23-16/h1-5,8H,7H2,(H,19,22)(H,20,21)
InChIKeyHZRWFCCWSOHRQH-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.95
Rot. Bonds3

About N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide

N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide (PubChem CID 10134090) has the molecular formula C16H10ClN3S3 and a molecular weight of 375.93 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide
PubChem CID10134090
Molecular FormulaC16H10ClN3S3
Molecular Weight375.93 g/mol
Exact Mass374.97
IUPAC NameN-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide
SMILESN#Cc1cc2c(=S)c(C(=S)NCc3ccc(Cl)cc3)c[nH]c2s1
InChIInChI=1S/C16H10ClN3S3/c17-10-3-1-9(2-4-10)7-19-15(22)13-8-20-16-12(14(13)21)5-11(6-18)23-16/h1-5,8H,7H2,(H,19,22)(H,20,21)
InChIKeyHZRWFCCWSOHRQH-UHFFFAOYSA-N
XLogP4.95
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide (CID 10134090) is N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide is N#Cc1cc2c(=S)c(C(=S)NCc3ccc(Cl)cc3)c[nH]c2s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide?
The InChIKey is HZRWFCCWSOHRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3S3/c17-10-3-1-9(2-4-10)7-19-15(22)13-8-20-16-12(14(13)21)5-11(6-18)23-16/h1-5,8H,7H2,(H,19,22)(H,20,21).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide?
N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide has a molecular weight of 375.93 g/mol, XLogP of 4.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-cyano-4-sulfanylidene-7H-thieno[2,3-b]pyridine-5-carbothioamide is sourced from PubChem (CID 10134090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).