1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide

C13H18N2OS — CID 45086853

IUPAC1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide
SMILESNC(=O)c1cccn(C2CCCCCC2)c1=S
InChIInChI=1S/C13H18N2OS/c14-12(16)11-8-5-9-15(13(11)17)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,14,16)
InChIKeyUKKVABKDSPNXSK-UHFFFAOYSA-N
MW250.37 g/mol
LogP3.21
Rot. Bonds2

About 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide

1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide (PubChem CID 45086853) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide.

Molecular Properties

Compound Name1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide
PubChem CID45086853
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide
SMILESNC(=O)c1cccn(C2CCCCCC2)c1=S
InChIInChI=1S/C13H18N2OS/c14-12(16)11-8-5-9-15(13(11)17)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,14,16)
InChIKeyUKKVABKDSPNXSK-UHFFFAOYSA-N
XLogP3.21
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cycloheptyl-2-sulfanylidenepyridine-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 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide?
The IUPAC name of 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide (CID 45086853) is 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide.
What is the SMILES notation for 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide?
The canonical SMILES for 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide is NC(=O)c1cccn(C2CCCCCC2)c1=S.
What is the InChIKey of 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide?
The InChIKey is UKKVABKDSPNXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-12(16)11-8-5-9-15(13(11)17)10-6-3-1-2-4-7-10/h5,8-10H,1-4,6-7H2,(H2,14,16).
What are the key properties of 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide?
1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide has a molecular weight of 250.37 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-2-sulfanylidenepyridine-3-carboxamide is sourced from PubChem (CID 45086853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).