N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C10H14N2O2S — CID 88537768

IUPACN-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCOCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C10H14N2O2S/c1-14-7-3-6-11-9(13)8-4-2-5-12-10(8)15/h2,4-5H,3,6-7H2,1H3,(H,11,13)(H,12,15)
InChIKeyHEAQHPWURBYTNO-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.51
Rot. Bonds5

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

N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 88537768) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID88537768
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC NameN-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCOCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C10H14N2O2S/c1-14-7-3-6-11-9(13)8-4-2-5-12-10(8)15/h2,4-5H,3,6-7H2,1H3,(H,11,13)(H,12,15)
InChIKeyHEAQHPWURBYTNO-UHFFFAOYSA-N
XLogP1.51
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 88537768) is N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is COCCCNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is HEAQHPWURBYTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-14-7-3-6-11-9(13)8-4-2-5-12-10(8)15/h2,4-5H,3,6-7H2,1H3,(H,11,13)(H,12,15).
What are the key properties of N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 226.30 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 88537768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).