6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one

C12H13N3OS — CID 114588926

IUPAC6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESNc1ccc2[nH]c(=S)n(C3CCC3)c(=O)c2c1
InChIInChI=1S/C12H13N3OS/c13-7-4-5-10-9(6-7)11(16)15(12(17)14-10)8-2-1-3-8/h4-6,8H,1-3,13H2,(H,14,17)
InChIKeyZVLUBSSVKWOUHH-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.37
Rot. Bonds1

About 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one

6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 114588926) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID114588926
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
SMILESNc1ccc2[nH]c(=S)n(C3CCC3)c(=O)c2c1
InChIInChI=1S/C12H13N3OS/c13-7-4-5-10-9(6-7)11(16)15(12(17)14-10)8-2-1-3-8/h4-6,8H,1-3,13H2,(H,14,17)
InChIKeyZVLUBSSVKWOUHH-UHFFFAOYSA-N
XLogP2.37
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.37
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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Related Compounds

6-amino-3-(4-propan-2-ylcyclohexyl)-1H-quinazoline-2,4-dione
CID 158247867
3-cyclobutyl-7-nitro-2-sulfanylidene-1H-quinazolin-4-one
CID 114588883
8-bromo-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114588993
6-chloro-3-cyclobutyl-1H-quinazoline-2,4-dione
CID 117261427
3-cyclobutyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62414997
2-sulfanylidene-3-(thian-4-yl)-1H-quinazolin-4-one
CID 113229150
3-cyclohexyl-6-hydroxy-1H-quinazoline-2,4-dione
CID 117261439
7-bromo-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589116
6-amino-1-cyclopentyl-2-sulfanylidenepyrimidin-4-one
CID 19614622
7-chloro-3-cyclobutyl-8-methyl-2-sulfanylidene-1H-quinazolin-4-one
CID 114589178
3-(oxolan-3-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 80712974
5-amino-3-cyclobutyl-1,3-benzoxazol-2-one
CID 165480478

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one (CID 114588926) is 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one is Nc1ccc2[nH]c(=S)n(C3CCC3)c(=O)c2c1.
What is the InChIKey of 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is ZVLUBSSVKWOUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-7-4-5-10-9(6-7)11(16)15(12(17)14-10)8-2-1-3-8/h4-6,8H,1-3,13H2,(H,14,17).
What are the key properties of 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one?
6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 247.32 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-cyclobutyl-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 114588926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).