5,8-dichloro-2-methyl-1H-quinazoline-4-thione

C9H6Cl2N2S — CID 107051744

IUPAC5,8-dichloro-2-methyl-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2c(Cl)ccc(Cl)c2[nH]1
InChIInChI=1S/C9H6Cl2N2S/c1-4-12-8-6(11)3-2-5(10)7(8)9(14)13-4/h2-3H,1H3,(H,12,13,14)
InChIKeyQTEGWCYWZOBUDA-UHFFFAOYSA-N
MW245.13 g/mol
LogP3.91
Rot. Bonds

About 5,8-dichloro-2-methyl-1H-quinazoline-4-thione

5,8-dichloro-2-methyl-1H-quinazoline-4-thione (PubChem CID 107051744) has the molecular formula C9H6Cl2N2S and a molecular weight of 245.13 g/mol. Its IUPAC name is 5,8-dichloro-2-methyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name5,8-dichloro-2-methyl-1H-quinazoline-4-thione
PubChem CID107051744
Molecular FormulaC9H6Cl2N2S
Molecular Weight245.13 g/mol
Exact Mass243.96
IUPAC Name5,8-dichloro-2-methyl-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2c(Cl)ccc(Cl)c2[nH]1
InChIInChI=1S/C9H6Cl2N2S/c1-4-12-8-6(11)3-2-5(10)7(8)9(14)13-4/h2-3H,1H3,(H,12,13,14)
InChIKeyQTEGWCYWZOBUDA-UHFFFAOYSA-N
XLogP3.91
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 53.91
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 5,8-dichloro-2-methyl-1H-quinazoline-4-thione?
The IUPAC name of 5,8-dichloro-2-methyl-1H-quinazoline-4-thione (CID 107051744) is 5,8-dichloro-2-methyl-1H-quinazoline-4-thione.
What is the SMILES notation for 5,8-dichloro-2-methyl-1H-quinazoline-4-thione?
The canonical SMILES for 5,8-dichloro-2-methyl-1H-quinazoline-4-thione is Cc1nc(=S)c2c(Cl)ccc(Cl)c2[nH]1.
What is the InChIKey of 5,8-dichloro-2-methyl-1H-quinazoline-4-thione?
The InChIKey is QTEGWCYWZOBUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2S/c1-4-12-8-6(11)3-2-5(10)7(8)9(14)13-4/h2-3H,1H3,(H,12,13,14).
What are the key properties of 5,8-dichloro-2-methyl-1H-quinazoline-4-thione?
5,8-dichloro-2-methyl-1H-quinazoline-4-thione has a molecular weight of 245.13 g/mol, XLogP of 3.91, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-methyl-1H-quinazoline-4-thione is sourced from PubChem (CID 107051744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).