N-(4-methoxyphenyl)pyridine-4-carbothioamide

C13H12N2OS — CID 802480

IUPACN-(4-methoxyphenyl)pyridine-4-carbothioamide
SMILESCOc1ccc(NC(=S)c2ccncc2)cc1
InChIInChI=1S/C13H12N2OS/c1-16-12-4-2-11(3-5-12)15-13(17)10-6-8-14-9-7-10/h2-9H,1H3,(H,15,17)
InChIKeyMFTQVGDCDPWPGZ-UHFFFAOYSA-N
MW244.32 g/mol
LogP2.88
Rot. Bonds3

About N-(4-methoxyphenyl)pyridine-4-carbothioamide

N-(4-methoxyphenyl)pyridine-4-carbothioamide (PubChem CID 802480) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is N-(4-methoxyphenyl)pyridine-4-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)pyridine-4-carbothioamide
PubChem CID802480
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC NameN-(4-methoxyphenyl)pyridine-4-carbothioamide
SMILESCOc1ccc(NC(=S)c2ccncc2)cc1
InChIInChI=1S/C13H12N2OS/c1-16-12-4-2-11(3-5-12)15-13(17)10-6-8-14-9-7-10/h2-9H,1H3,(H,15,17)
InChIKeyMFTQVGDCDPWPGZ-UHFFFAOYSA-N
XLogP2.88
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 52.88
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-(4-methoxyphenyl)pyridine-4-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)pyridine-4-carbothioamide (CID 802480) is N-(4-methoxyphenyl)pyridine-4-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)pyridine-4-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)pyridine-4-carbothioamide is COc1ccc(NC(=S)c2ccncc2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)pyridine-4-carbothioamide?
The InChIKey is MFTQVGDCDPWPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c1-16-12-4-2-11(3-5-12)15-13(17)10-6-8-14-9-7-10/h2-9H,1H3,(H,15,17).
What are the key properties of N-(4-methoxyphenyl)pyridine-4-carbothioamide?
N-(4-methoxyphenyl)pyridine-4-carbothioamide has a molecular weight of 244.32 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)pyridine-4-carbothioamide is sourced from PubChem (CID 802480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).