2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C13H18N2S2 — CID 106477338

IUPAC2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(CSC2CCCC2)[nH]c2c1CCC2
InChIInChI=1S/C13H18N2S2/c16-13-10-6-3-7-11(10)14-12(15-13)8-17-9-4-1-2-5-9/h9H,1-8H2,(H,14,15,16)
InChIKeyKBWXUAOIGVWFAB-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.80
Rot. Bonds3

About 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477338) has the molecular formula C13H18N2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477338
Molecular FormulaC13H18N2S2
Molecular Weight266.43 g/mol
Exact Mass266.09
IUPAC Name2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(CSC2CCCC2)[nH]c2c1CCC2
InChIInChI=1S/C13H18N2S2/c16-13-10-6-3-7-11(10)14-12(15-13)8-17-9-4-1-2-5-9/h9H,1-8H2,(H,14,15,16)
InChIKeyKBWXUAOIGVWFAB-UHFFFAOYSA-N
XLogP3.80
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477338) is 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(CSC2CCCC2)[nH]c2c1CCC2.
What is the InChIKey of 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is KBWXUAOIGVWFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c16-13-10-6-3-7-11(10)14-12(15-13)8-17-9-4-1-2-5-9/h9H,1-8H2,(H,14,15,16).
What are the key properties of 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 266.43 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylsulfanylmethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).