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

C18H30N2OS — CID 177253759

IUPACN-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C18H30N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-17(21)16-13-12-15-20-18(16)22/h12-13,15H,2-11,14H2,1H3,(H,19,21)(H,20,22)
InChIKeyDXYGUVCLKUIFLD-UHFFFAOYSA-N
MW322.52 g/mol
LogP5.39
Rot. Bonds12

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

N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 177253759) has the molecular formula C18H30N2OS and a molecular weight of 322.52 g/mol. Its IUPAC name is N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID177253759
Molecular FormulaC18H30N2OS
Molecular Weight322.52 g/mol
Exact Mass322.21
IUPAC NameN-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C18H30N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-17(21)16-13-12-15-20-18(16)22/h12-13,15H,2-11,14H2,1H3,(H,19,21)(H,20,22)
InChIKeyDXYGUVCLKUIFLD-UHFFFAOYSA-N
XLogP5.39
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.52
LogP ≤ 55.39
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'}

Analyze N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 177253759) is N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide is CCCCCCCCCCCCNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is DXYGUVCLKUIFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2OS/c1-2-3-4-5-6-7-8-9-10-11-14-19-17(21)16-13-12-15-20-18(16)22/h12-13,15H,2-11,14H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 322.52 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 177253759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).