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

C9H12N2OS — CID 6096780

IUPACN-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2OS/c1-2-5-10-8(12)7-4-3-6-11-9(7)13/h3-4,6H,2,5H2,1H3,(H,10,12)(H,11,13)
InChIKeyMKBQYCCAMGXTTN-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.88
Rot. Bonds3

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

N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 6096780) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID6096780
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC NameN-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C9H12N2OS/c1-2-5-10-8(12)7-4-3-6-11-9(7)13/h3-4,6H,2,5H2,1H3,(H,10,12)(H,11,13)
InChIKeyMKBQYCCAMGXTTN-UHFFFAOYSA-N
XLogP1.88
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.88
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-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 6096780) is N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide is CCCNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is MKBQYCCAMGXTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-5-10-8(12)7-4-3-6-11-9(7)13/h3-4,6H,2,5H2,1H3,(H,10,12)(H,11,13).
What are the key properties of N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 196.28 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 6096780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).