N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C12H11N3OS — CID 18167697

IUPACN-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc[nH]c1=S
InChIInChI=1S/C12H11N3OS/c16-11(10-5-3-7-14-12(10)17)15-8-9-4-1-2-6-13-9/h1-7H,8H2,(H,14,17)(H,15,16)
InChIKeyMQECBEKAJXOOGR-UHFFFAOYSA-N
MW245.31 g/mol
LogP2.07
Rot. Bonds3

About N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 18167697) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID18167697
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC NameN-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCc1ccccn1)c1ccc[nH]c1=S
InChIInChI=1S/C12H11N3OS/c16-11(10-5-3-7-14-12(10)17)15-8-9-4-1-2-6-13-9/h1-7H,8H2,(H,14,17)(H,15,16)
InChIKeyMQECBEKAJXOOGR-UHFFFAOYSA-N
XLogP2.07
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99814320
N-[2-oxo-2-(pyridin-2-ylamino)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99705726
2-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 783556
2-(ethylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 62167465
N-(2-pyridin-2-ylethyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide;hydrochloride
CID 45260909
2,3-dichloro-N-(pyridin-2-ylmethyl)benzamide
CID 1247422
N-(pyridin-2-ylmethyl)-2-pyrrol-1-ylbenzamide
CID 39047420
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 18167775
2-[(2-bromobenzoyl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 26549863
2-(2,2-dimethylpropanoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 134110201
2-bromo-3-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 113338677
N-(pyridin-2-ylmethyl)-2-[2-[2-[2-[2-(pyridin-2-ylmethylcarbamoyl)phenoxy]ethoxy]ethoxy]ethoxy]benzamide
CID 102382502

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 18167697) is N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NCc1ccccn1)c1ccc[nH]c1=S.
What is the InChIKey of N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is MQECBEKAJXOOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS/c16-11(10-5-3-7-14-12(10)17)15-8-9-4-1-2-6-13-9/h1-7H,8H2,(H,14,17)(H,15,16).
What are the key properties of N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 245.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-2-ylmethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 18167697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).