azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone

C12H16N2OS — CID 18167593

IUPACazepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCCCCC1
InChIInChI=1S/C12H16N2OS/c15-12(10-6-5-7-13-11(10)16)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2,(H,13,16)
InChIKeyFYOHEKKMUIVCGP-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.76
Rot. Bonds1

About azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone

azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone (PubChem CID 18167593) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone.

Molecular Properties

Compound Nameazepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone
PubChem CID18167593
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Nameazepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone
SMILESO=C(c1ccc[nH]c1=S)N1CCCCCC1
InChIInChI=1S/C12H16N2OS/c15-12(10-6-5-7-13-11(10)16)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2,(H,13,16)
InChIKeyFYOHEKKMUIVCGP-UHFFFAOYSA-N
XLogP2.76
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

N-cycloheptyl-2-mercaptonicotinamide
CID 4407879
N-hexyl-2-sulfanyl-pyridine-3-carboxamide
CID 3002822
N-pentyl-2-sulfanylpyridine-3-carboxamide
CID 4117618
N-butyl-2-sulfanyl-pyridine-3-carboxamide
CID 4117619
N-(12-fluorododecyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 177962614
N-cyclohexyl-2-sulfanyl-pyridine-3-carboxamide
CID 9395005
N-octyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 13502200
N,N-Diethyl-1,2-dihydro-2-thioxo-3-pyridinecarboxamide
CID 19808177
N-nonyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42884041
N-cyclopentyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43046540
N-[2-(dimethylamino)ethyl]-N-ethyl-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 88537773
3-(azepan-1-ylmethyl)-1H-pyridin-2-one
CID 123976355

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The IUPAC name of azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone (CID 18167593) is azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone.
What is the SMILES notation for azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The canonical SMILES for azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone is O=C(c1ccc[nH]c1=S)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
The InChIKey is FYOHEKKMUIVCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c15-12(10-6-5-7-13-11(10)16)14-8-3-1-2-4-9-14/h5-7H,1-4,8-9H2,(H,13,16).
What are the key properties of azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone?
azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone has a molecular weight of 236.34 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-(2-sulfanylidene-1H-pyridin-3-yl)methanone is sourced from PubChem (CID 18167593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).