2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C13H18N2S — CID 106477078

IUPAC2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CCCC2)[nH]c2c1CCCC2
InChIInChI=1S/C13H18N2S/c16-13-10-7-3-4-8-11(10)14-12(15-13)9-5-1-2-6-9/h9H,1-8H2,(H,14,15,16)
InChIKeyKDJXZRWKVUYRJT-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.68
Rot. Bonds1

About 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477078) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477078
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(C2CCCC2)[nH]c2c1CCCC2
InChIInChI=1S/C13H18N2S/c16-13-10-7-3-4-8-11(10)14-12(15-13)9-5-1-2-6-9/h9H,1-8H2,(H,14,15,16)
InChIKeyKDJXZRWKVUYRJT-UHFFFAOYSA-N
XLogP3.68
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

quinazoline-4(1H)-thione, 5,6,7,8-tetrahydro-2-methyl-
CID 17324452
2-(3,3-difluorocyclopentyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 114217014
2-(3,3-difluorocyclopentyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 114217015
2-(3,3-difluorocyclohexyl)-6-ethyl-5-methyl-1H-pyrimidine-4-thione
CID 114217016
2-cyclopentyl-6-propyl-1H-pyrimidine-4-thione
CID 106475044
2-cyclohexyl-6-propyl-1H-pyrimidine-4-thione
CID 106475149
2-(3-methylcyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475159
2-cyclopentyl-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475301
6-tert-butyl-2-cyclopentyl-1H-pyrimidine-4-thione
CID 106475802
2-cyclopentyl-6-ethyl-1H-pyrimidine-4-thione
CID 106476053
2-cyclopentyl-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476576
2-(3-ethylcyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476765

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477078) is 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(C2CCCC2)[nH]c2c1CCCC2.
What is the InChIKey of 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is KDJXZRWKVUYRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c16-13-10-7-3-4-8-11(10)14-12(15-13)9-5-1-2-6-9/h9H,1-8H2,(H,14,15,16).
What are the key properties of 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 234.37 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).