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

C16H14Cl2N2S — CID 15954342

IUPAC6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione
SMILESCC1(C)Nc2ccc(Cl)cc2C(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C16H14Cl2N2S/c1-16(2)19-14-7-6-11(18)9-13(14)15(21)20(16)12-5-3-4-10(17)8-12/h3-9,19H,1-2H3
InChIKeyZMXUAIXTYOUEBC-UHFFFAOYSA-N
MW337.28 g/mol
LogP5.34
Rot. Bonds1

About 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione

6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione (PubChem CID 15954342) has the molecular formula C16H14Cl2N2S and a molecular weight of 337.28 g/mol. Its IUPAC name is 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione
PubChem CID15954342
Molecular FormulaC16H14Cl2N2S
Molecular Weight337.28 g/mol
Exact Mass336.03
IUPAC Name6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione
SMILESCC1(C)Nc2ccc(Cl)cc2C(=S)N1c1cccc(Cl)c1
InChIInChI=1S/C16H14Cl2N2S/c1-16(2)19-14-7-6-11(18)9-13(14)15(21)20(16)12-5-3-4-10(17)8-12/h3-9,19H,1-2H3
InChIKeyZMXUAIXTYOUEBC-UHFFFAOYSA-N
XLogP5.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 55.34
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 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione?
The IUPAC name of 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione (CID 15954342) is 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione.
What is the SMILES notation for 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione?
The canonical SMILES for 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione is CC1(C)Nc2ccc(Cl)cc2C(=S)N1c1cccc(Cl)c1.
What is the InChIKey of 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione?
The InChIKey is ZMXUAIXTYOUEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2S/c1-16(2)19-14-7-6-11(18)9-13(14)15(21)20(16)12-5-3-4-10(17)8-12/h3-9,19H,1-2H3.
What are the key properties of 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione?
6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione has a molecular weight of 337.28 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-chlorophenyl)-2,2-dimethyl-1H-quinazoline-4-thione is sourced from PubChem (CID 15954342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).