2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione

C15H23N3S — CID 106481827

IUPAC2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(N2CCCCCC2)n1
InChIInChI=1S/C15H23N3S/c19-14-11-13(12-7-3-4-8-12)16-15(17-14)18-9-5-1-2-6-10-18/h11-12H,1-10H2,(H,16,17,19)
InChIKeyDYXDRULMPLYLAZ-UHFFFAOYSA-N
MW277.44 g/mol
LogP4.18
Rot. Bonds2

About 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione

2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione (PubChem CID 106481827) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione
PubChem CID106481827
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC Name2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione
SMILESS=c1cc(C2CCCC2)[nH]c(N2CCCCCC2)n1
InChIInChI=1S/C15H23N3S/c19-14-11-13(12-7-3-4-8-12)16-15(17-14)18-9-5-1-2-6-10-18/h11-12H,1-10H2,(H,16,17,19)
InChIKeyDYXDRULMPLYLAZ-UHFFFAOYSA-N
XLogP4.18
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione 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

2-(azepan-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475069
2-(azepan-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475325
2-(azepan-1-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476080
6-cyclopentyl-2-(4-methylpiperazin-1-yl)-1H-pyrimidine-4-thione
CID 106481798
6-cyclopentyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106481799
6-cyclopentyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106481828
6-cyclopentyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106481829
2-(azepan-1-yl)-5-bromo-6-cyclopentyl-1H-pyrimidine-4-thione
CID 106482067
2-(azepan-1-yl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 113839379
2-(azepan-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 113839767
6-cyclopentyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 113839868

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione (CID 106481827) is 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione is S=c1cc(C2CCCC2)[nH]c(N2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione?
The InChIKey is DYXDRULMPLYLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c19-14-11-13(12-7-3-4-8-12)16-15(17-14)18-9-5-1-2-6-10-18/h11-12H,1-10H2,(H,16,17,19).
What are the key properties of 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione has a molecular weight of 277.44 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6-cyclopentyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106481827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).