3-methyl-2-sulfanylidene-1H-quinazolin-4-one

C9H8N2OS — CID 747056

IUPAC3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKeyNVINMHFLRZHVKS-UHFFFAOYSA-N
MW192.24 g/mol
LogP1.60
Rot. Bonds

About 3-methyl-2-sulfanylidene-1H-quinazolin-4-one

3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 747056) has the molecular formula C9H8N2OS and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID747056
Molecular FormulaC9H8N2OS
Molecular Weight192.24 g/mol
Exact Mass192.04
IUPAC Name3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13)
InChIKeyNVINMHFLRZHVKS-UHFFFAOYSA-N
XLogP1.60
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 51.60
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 3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 747056) is 3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is NVINMHFLRZHVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2OS/c1-11-8(12)6-4-2-3-5-7(6)10-9(11)13/h2-5H,1H3,(H,10,13).
What are the key properties of 3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 192.24 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 747056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).