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

C10H14N2OS — CID 4117619

IUPACN-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C10H14N2OS/c1-2-3-6-11-9(13)8-5-4-7-12-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14)
InChIKeyMJSKXMNEKRNPAO-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.27
Rot. Bonds4

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

N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 4117619) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID4117619
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC NameN-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C10H14N2OS/c1-2-3-6-11-9(13)8-5-4-7-12-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14)
InChIKeyMJSKXMNEKRNPAO-UHFFFAOYSA-N
XLogP2.27
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.27
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-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 4117619) is N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide is CCCCNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is MJSKXMNEKRNPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-2-3-6-11-9(13)8-5-4-7-12-10(8)14/h4-5,7H,2-3,6H2,1H3,(H,11,13)(H,12,14).
What are the key properties of N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 210.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 4117619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).