N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide

C12H16N2OS — CID 9395005

IUPACN-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc[nH]c1=S
InChIInChI=1S/C12H16N2OS/c15-11(10-7-4-8-13-12(10)16)14-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,13,16)(H,14,15)
InChIKeyBIGBUWHYFSQUAF-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.81
Rot. Bonds2

About N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide

N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 9395005) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID9395005
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NC1CCCCC1)c1ccc[nH]c1=S
InChIInChI=1S/C12H16N2OS/c15-11(10-7-4-8-13-12(10)16)14-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,13,16)(H,14,15)
InChIKeyBIGBUWHYFSQUAF-UHFFFAOYSA-N
XLogP2.81
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.81
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-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 9395005) is N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NC1CCCCC1)c1ccc[nH]c1=S.
What is the InChIKey of N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is BIGBUWHYFSQUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c15-11(10-7-4-8-13-12(10)16)14-9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2,(H,13,16)(H,14,15).
What are the key properties of N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 236.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 9395005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).