N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C12H17N3OS — CID 13099762

IUPACN-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc[nH]c1=S
InChIInChI=1S/C12H17N3OS/c16-11(10-4-3-5-14-12(10)17)13-6-9-15-7-1-2-8-15/h3-5H,1-2,6-9H2,(H,13,16)(H,14,17)
InChIKeyFJKJKEAURRBWIT-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.57
Rot. Bonds4

About N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 13099762) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID13099762
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC NameN-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESO=C(NCCN1CCCC1)c1ccc[nH]c1=S
InChIInChI=1S/C12H17N3OS/c16-11(10-4-3-5-14-12(10)17)13-6-9-15-7-1-2-8-15/h3-5H,1-2,6-9H2,(H,13,16)(H,14,17)
InChIKeyFJKJKEAURRBWIT-UHFFFAOYSA-N
XLogP1.57
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 13099762) is N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is O=C(NCCN1CCCC1)c1ccc[nH]c1=S.
What is the InChIKey of N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is FJKJKEAURRBWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c16-11(10-4-3-5-14-12(10)17)13-6-9-15-7-1-2-8-15/h3-5H,1-2,6-9H2,(H,13,16)(H,14,17).
What are the key properties of N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 13099762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).