N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C14H18N2OS — CID 4244058

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccc[nH]c1=S
InChIInChI=1S/C14H18N2OS/c17-13(12-7-4-9-16-14(12)18)15-10-8-11-5-2-1-3-6-11/h4-5,7,9H,1-3,6,8,10H2,(H,15,17)(H,16,18)
InChIKeyXSXNLRORFOTLNS-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.36
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 4244058) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID4244058
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1ccc[nH]c1=S
InChIInChI=1S/C14H18N2OS/c17-13(12-7-4-9-16-14(12)18)15-10-8-11-5-2-1-3-6-11/h4-5,7,9H,1-3,6,8,10H2,(H,15,17)(H,16,18)
InChIKeyXSXNLRORFOTLNS-UHFFFAOYSA-N
XLogP3.36
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 4244058) is N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NCCC1=CCCCC1)c1ccc[nH]c1=S.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is XSXNLRORFOTLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-13(12-7-4-9-16-14(12)18)15-10-8-11-5-2-1-3-6-11/h4-5,7,9H,1-3,6,8,10H2,(H,15,17)(H,16,18).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 262.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 4244058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).