3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione

C16H15ClN2S — CID 15954334

IUPAC3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione
SMILESCC1(C)Nc2ccccc2C(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2S/c1-16(2)18-14-6-4-3-5-13(14)15(20)19(16)12-9-7-11(17)8-10-12/h3-10,18H,1-2H3
InChIKeyHNLGGQSEOAINQT-UHFFFAOYSA-N
MW302.83 g/mol
LogP4.68
Rot. Bonds1

About 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione

3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione (PubChem CID 15954334) has the molecular formula C16H15ClN2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione
PubChem CID15954334
Molecular FormulaC16H15ClN2S
Molecular Weight302.83 g/mol
Exact Mass302.06
IUPAC Name3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione
SMILESCC1(C)Nc2ccccc2C(=S)N1c1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2S/c1-16(2)18-14-6-4-3-5-13(14)15(20)19(16)12-9-7-11(17)8-10-12/h3-10,18H,1-2H3
InChIKeyHNLGGQSEOAINQT-UHFFFAOYSA-N
XLogP4.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione?
The IUPAC name of 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione (CID 15954334) is 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione?
The canonical SMILES for 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione is CC1(C)Nc2ccccc2C(=S)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione?
The InChIKey is HNLGGQSEOAINQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2S/c1-16(2)18-14-6-4-3-5-13(14)15(20)19(16)12-9-7-11(17)8-10-12/h3-10,18H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione?
3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione has a molecular weight of 302.83 g/mol, XLogP of 4.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione is sourced from PubChem (CID 15954334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).