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

C9H9N3OS — CID 114589125

IUPAC5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2cccc(N)c2c1=O
InChIInChI=1S/C9H9N3OS/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4H,10H2,1H3,(H,11,14)
InChIKeyFUVNMMHSNPGFHY-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.18
Rot. Bonds

About 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one

5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114589125) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114589125
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESCn1c(=S)[nH]c2cccc(N)c2c1=O
InChIInChI=1S/C9H9N3OS/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4H,10H2,1H3,(H,11,14)
InChIKeyFUVNMMHSNPGFHY-UHFFFAOYSA-N
XLogP1.18
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114589125) is 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is Cn1c(=S)[nH]c2cccc(N)c2c1=O.
What is the InChIKey of 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is FUVNMMHSNPGFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-12-8(13)7-5(10)3-2-4-6(7)11-9(12)14/h2-4H,10H2,1H3,(H,11,14).
What are the key properties of 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one?
5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 207.26 g/mol, XLogP of 1.18, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114589125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).