2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C14H12Cl2N2S — CID 106477135

IUPAC2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(-c2ccc(Cl)c(Cl)c2)[nH]c2c1CCCC2
InChIInChI=1S/C14H12Cl2N2S/c15-10-6-5-8(7-11(10)16)13-17-12-4-2-1-3-9(12)14(19)18-13/h5-7H,1-4H2,(H,17,18,19)
InChIKeyADHWURPRVRJUSK-UHFFFAOYSA-N
MW311.24 g/mol
LogP4.99
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 106477135) has the molecular formula C14H12Cl2N2S and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID106477135
Molecular FormulaC14H12Cl2N2S
Molecular Weight311.24 g/mol
Exact Mass310.01
IUPAC Name2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESS=c1nc(-c2ccc(Cl)c(Cl)c2)[nH]c2c1CCCC2
InChIInChI=1S/C14H12Cl2N2S/c15-10-6-5-8(7-11(10)16)13-17-12-4-2-1-3-9(12)14(19)18-13/h5-7H,1-4H2,(H,17,18,19)
InChIKeyADHWURPRVRJUSK-UHFFFAOYSA-N
XLogP4.99
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 54.99
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-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 106477135) is 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is S=c1nc(-c2ccc(Cl)c(Cl)c2)[nH]c2c1CCCC2.
What is the InChIKey of 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is ADHWURPRVRJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2S/c15-10-6-5-8(7-11(10)16)13-17-12-4-2-1-3-9(12)14(19)18-13/h5-7H,1-4H2,(H,17,18,19).
What are the key properties of 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 311.24 g/mol, XLogP of 4.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 106477135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).