3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione

C17H16Cl2N2S — CID 46232666

IUPAC3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione
SMILESCc1ccc2c(c1)CN(CCc1ccc(Cl)cc1Cl)C(=S)N2
InChIInChI=1S/C17H16Cl2N2S/c1-11-2-5-16-13(8-11)10-21(17(22)20-16)7-6-12-3-4-14(18)9-15(12)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyNESKUBZSCVSDKW-UHFFFAOYSA-N
MW351.30 g/mol
LogP5.06
Rot. Bonds3

About 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione

3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione (PubChem CID 46232666) has the molecular formula C17H16Cl2N2S and a molecular weight of 351.30 g/mol. Its IUPAC name is 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione.

Molecular Properties

Compound Name3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione
PubChem CID46232666
Molecular FormulaC17H16Cl2N2S
Molecular Weight351.30 g/mol
Exact Mass350.04
IUPAC Name3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione
SMILESCc1ccc2c(c1)CN(CCc1ccc(Cl)cc1Cl)C(=S)N2
InChIInChI=1S/C17H16Cl2N2S/c1-11-2-5-16-13(8-11)10-21(17(22)20-16)7-6-12-3-4-14(18)9-15(12)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyNESKUBZSCVSDKW-UHFFFAOYSA-N
XLogP5.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.30
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione?
The IUPAC name of 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione (CID 46232666) is 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione.
What is the SMILES notation for 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione?
The canonical SMILES for 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione is Cc1ccc2c(c1)CN(CCc1ccc(Cl)cc1Cl)C(=S)N2.
What is the InChIKey of 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione?
The InChIKey is NESKUBZSCVSDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2S/c1-11-2-5-16-13(8-11)10-21(17(22)20-16)7-6-12-3-4-14(18)9-15(12)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22).
What are the key properties of 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione?
3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione has a molecular weight of 351.30 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dichlorophenyl)ethyl]-6-methyl-1,4-dihydroquinazoline-2-thione is sourced from PubChem (CID 46232666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).