N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C13H18N2OS — CID 4847741

IUPACN-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC1CCCCC1NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C13H18N2OS/c1-9-5-2-3-7-11(9)15-12(16)10-6-4-8-14-13(10)17/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,14,17)(H,15,16)
InChIKeyVHTGRTCZZCTUIH-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.05
Rot. Bonds2

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

N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 4847741) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID4847741
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC NameN-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC1CCCCC1NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C13H18N2OS/c1-9-5-2-3-7-11(9)15-12(16)10-6-4-8-14-13(10)17/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,14,17)(H,15,16)
InChIKeyVHTGRTCZZCTUIH-UHFFFAOYSA-N
XLogP3.05
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 4847741) is N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is CC1CCCCC1NC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is VHTGRTCZZCTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-9-5-2-3-7-11(9)15-12(16)10-6-4-8-14-13(10)17/h4,6,8-9,11H,2-3,5,7H2,1H3,(H,14,17)(H,15,16).
What are the key properties of N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 4847741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).