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

C12H14N2OS — CID 670685

IUPAC3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H14N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6,8H,7H2,1-2H3,(H,13,16)
InChIKeyRFGUKOKQKYFARZ-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.72
Rot. Bonds2

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

3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 670685) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID670685
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)Cn1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C12H14N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6,8H,7H2,1-2H3,(H,13,16)
InChIKeyRFGUKOKQKYFARZ-UHFFFAOYSA-N
XLogP2.72
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
7-chloro-3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 2412469
3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43372394
dimethyl-[3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propyl]azanium
CID 2470673
3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one
CID 936082
diethyl-[2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)ethyl]azanium
CID 2405299
3-(5-hydroxypentyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 127038710
N-methyl-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 47115437
N-heptan-2-yl-6-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)hexanamide
CID 43043606
5-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)pentanamide
CID 106236215
3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 3795361
N-[(2S,3S)-4-hydroxy-3-methylbutan-2-yl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 124574296

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one (CID 670685) is 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)Cn1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is RFGUKOKQKYFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8(2)7-14-11(15)9-5-3-4-6-10(9)13-12(14)16/h3-6,8H,7H2,1-2H3,(H,13,16).
What are the key properties of 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 234.32 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 670685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).