2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C14H21N3S — CID 106477105

IUPAC2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c2c1CCCC2
InChIInChI=1S/C14H21N3S/c18-13-11-7-3-4-8-12(11)15-14(16-13)17-9-5-1-2-6-10-17/h1-10H2,(H,15,16,18)
InChIKeyHKIOKAWUVZVHHG-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.40
Rot. Bonds1

About 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477105) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477105
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC Name2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c2c1CCCC2
InChIInChI=1S/C14H21N3S/c18-13-11-7-3-4-8-12(11)15-14(16-13)17-9-5-1-2-6-10-17/h1-10H2,(H,15,16,18)
InChIKeyHKIOKAWUVZVHHG-UHFFFAOYSA-N
XLogP3.40
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.40
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)-5,6,7,8-tetrahydro-1H-quinazoline-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)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476603
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476845
5-ethyl-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476846
2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477080
2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477081
2-(dimethylamino)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477106
2-piperidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477107
2-(diethylamino)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477220
2-(Azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477351
2-Piperidin-1-yl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477353
2-(Diethylamino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477476

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477105) is 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(N2CCCCCC2)[nH]c2c1CCCC2.
What is the InChIKey of 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is HKIOKAWUVZVHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c18-13-11-7-3-4-8-12(11)15-14(16-13)17-9-5-1-2-6-10-17/h1-10H2,(H,15,16,18).
What are the key properties of 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 263.41 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).