N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide

C13H11ClN2OS — CID 14510231

IUPACN-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide
SMILESCOc1ccc(NC(=S)c2ccccn2)cc1Cl
InChIInChI=1S/C13H11ClN2OS/c1-17-12-6-5-9(8-10(12)14)16-13(18)11-4-2-3-7-15-11/h2-8H,1H3,(H,16,18)
InChIKeyKHTIOFYDRWLRCX-UHFFFAOYSA-N
MW278.76 g/mol
LogP3.53
Rot. Bonds3

About N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide

N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide (PubChem CID 14510231) has the molecular formula C13H11ClN2OS and a molecular weight of 278.76 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide
PubChem CID14510231
Molecular FormulaC13H11ClN2OS
Molecular Weight278.76 g/mol
Exact Mass278.03
IUPAC NameN-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide
SMILESCOc1ccc(NC(=S)c2ccccn2)cc1Cl
InChIInChI=1S/C13H11ClN2OS/c1-17-12-6-5-9(8-10(12)14)16-13(18)11-4-2-3-7-15-11/h2-8H,1H3,(H,16,18)
InChIKeyKHTIOFYDRWLRCX-UHFFFAOYSA-N
XLogP3.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide (CID 14510231) is N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide is COc1ccc(NC(=S)c2ccccn2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide?
The InChIKey is KHTIOFYDRWLRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2OS/c1-17-12-6-5-9(8-10(12)14)16-13(18)11-4-2-3-7-15-11/h2-8H,1H3,(H,16,18).
What are the key properties of N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide?
N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide has a molecular weight of 278.76 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)pyridine-2-carbothioamide is sourced from PubChem (CID 14510231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).