3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one

C9H9N3OS — CID 170981203

IUPAC3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one
SMILESCc1ccc2c(=S)n(N)c(=O)[nH]c2c1
InChIInChI=1S/C9H9N3OS/c1-5-2-3-6-7(4-5)11-9(13)12(10)8(6)14/h2-4H,10H2,1H3,(H,11,13)
InChIKeyMDZLMENEQIZMCO-UHFFFAOYSA-N
MW207.26 g/mol
LogP1.08
Rot. Bonds

About 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one

3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one (PubChem CID 170981203) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one.

Molecular Properties

Compound Name3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one
PubChem CID170981203
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one
SMILESCc1ccc2c(=S)n(N)c(=O)[nH]c2c1
InChIInChI=1S/C9H9N3OS/c1-5-2-3-6-7(4-5)11-9(13)12(10)8(6)14/h2-4H,10H2,1H3,(H,11,13)
InChIKeyMDZLMENEQIZMCO-UHFFFAOYSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-fluoro-7-methyl-4-sulfanylidene-1H-quinazolin-2-one;ethane
CID 170981249
3-benzyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261590
3-cyclopentyl-7-methyl-1H-quinazoline-2,4-dione
CID 117261716
3-amino-8-methyl-2-sulfanylidene-1,5-dihydropyrimido[5,4-b]indol-4-one
CID 53353029
7-methyl-3-[2-(methylamino)ethyl]-1H-quinazoline-2,4-dione
CID 117262974
3,9-dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 59728395
1-(2,6-dimethyl-1H-indol-3-yl)ethanone
CID 51342127
3-methyl-5H-phenanthridin-6-one
CID 59877971
7-methyl-3-(1-methylpiperidin-4-yl)-1H-quinazoline-2,4-dione
CID 117261515
3-methyl-5H-benzimidazolo[1,2-c]quinazolin-6-one
CID 146412286
7-methyl-3-[2-(methylamino)propyl]-1H-quinazoline-2,4-dione
CID 117262976
3-tert-butyl-6-methyl-1H-benzimidazol-2-one
CID 117207565

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one?
The IUPAC name of 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one (CID 170981203) is 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one.
What is the SMILES notation for 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one?
The canonical SMILES for 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one is Cc1ccc2c(=S)n(N)c(=O)[nH]c2c1.
What is the InChIKey of 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one?
The InChIKey is MDZLMENEQIZMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-5-2-3-6-7(4-5)11-9(13)12(10)8(6)14/h2-4H,10H2,1H3,(H,11,13).
What are the key properties of 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one?
3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one has a molecular weight of 207.26 g/mol, XLogP of 1.08, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methyl-4-sulfanylidene-1H-quinazolin-2-one is sourced from PubChem (CID 170981203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).