7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

C12H13ClN2OS — CID 2412469

IUPAC7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)Cn1c(=S)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H13ClN2OS/c1-7(2)6-15-11(16)9-4-3-8(13)5-10(9)14-12(15)17/h3-5,7H,6H2,1-2H3,(H,14,17)
InChIKeyRLQNVKNSLIDVRH-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.37
Rot. Bonds2

About 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one

7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 2412469) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID2412469
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)Cn1c(=S)[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C12H13ClN2OS/c1-7(2)6-15-11(16)9-4-3-8(13)5-10(9)14-12(15)17/h3-5,7H,6H2,1-2H3,(H,14,17)
InChIKeyRLQNVKNSLIDVRH-UHFFFAOYSA-N
XLogP3.37
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 2412469) is 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)Cn1c(=S)[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RLQNVKNSLIDVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-7(2)6-15-11(16)9-4-3-8(13)5-10(9)14-12(15)17/h3-5,7H,6H2,1-2H3,(H,14,17).
What are the key properties of 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 268.77 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 2412469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).