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

C12H18N2OS — CID 3002822

IUPACN-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C12H18N2OS/c1-2-3-4-5-8-13-11(15)10-7-6-9-14-12(10)16/h6-7,9H,2-5,8H2,1H3,(H,13,15)(H,14,16)
InChIKeyNEBVIBFRMVJOHT-UHFFFAOYSA-N
MW238.36 g/mol
LogP3.05
Rot. Bonds6

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

N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 3002822) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID3002822
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C12H18N2OS/c1-2-3-4-5-8-13-11(15)10-7-6-9-14-12(10)16/h6-7,9H,2-5,8H2,1H3,(H,13,15)(H,14,16)
InChIKeyNEBVIBFRMVJOHT-UHFFFAOYSA-N
XLogP3.05
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 3002822) is N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide is CCCCCCNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is NEBVIBFRMVJOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-3-4-5-8-13-11(15)10-7-6-9-14-12(10)16/h6-7,9H,2-5,8H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 238.36 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 3002822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).