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

C14H13ClN2S — CID 106477299

IUPAC2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(-c2ccccc2Cl)[nH]c2c1CCCC2
InChIInChI=1S/C14H13ClN2S/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(18)17-13/h1,3,5,7H,2,4,6,8H2,(H,16,17,18)
InChIKeyXSTMHXZXLXUVFB-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.34
Rot. Bonds1

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

2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477299) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477299
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(-c2ccccc2Cl)[nH]c2c1CCCC2
InChIInChI=1S/C14H13ClN2S/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(18)17-13/h1,3,5,7H,2,4,6,8H2,(H,16,17,18)
InChIKeyXSTMHXZXLXUVFB-UHFFFAOYSA-N
XLogP4.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477299) is 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(-c2ccccc2Cl)[nH]c2c1CCCC2.
What is the InChIKey of 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is XSTMHXZXLXUVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c15-11-7-3-1-5-9(11)13-16-12-8-4-2-6-10(12)14(18)17-13/h1,3,5,7H,2,4,6,8H2,(H,16,17,18).
What are the key properties of 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 276.79 g/mol, XLogP of 4.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).