3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one

C14H18N2OS — CID 43372394

IUPAC3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)CC(C)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H18N2OS/c1-9(2)8-10(3)16-13(17)11-6-4-5-7-12(11)15-14(16)18/h4-7,9-10H,8H2,1-3H3,(H,15,18)
InChIKeyTWWNSUAWFWIUQS-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.67
Rot. Bonds3

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

3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one (PubChem CID 43372394) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
PubChem CID43372394
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
SMILESCC(C)CC(C)n1c(=S)[nH]c2ccccc2c1=O
InChIInChI=1S/C14H18N2OS/c1-9(2)8-10(3)16-13(17)11-6-4-5-7-12(11)15-14(16)18/h4-7,9-10H,8H2,1-3H3,(H,15,18)
InChIKeyTWWNSUAWFWIUQS-UHFFFAOYSA-N
XLogP3.67
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.67
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-(1-pyrrolidin-1-ylpropan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 61237983
3-(2-methylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 670685
3-(1-pyridin-2-ylethyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 43396381
3-(2-methylpropoxy)-2-sulfanylidene-1H-quinazolin-4-one
CID 936082
3-[1-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 17021441
3-[1-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 4775907
(2R)-N-[(4-methylphenyl)methyl]-2-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 8927523
3-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 51430057
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
3-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 94870192
3-(2-cyclopropylpropyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 113226950
3-(2-methylsulfanylphenyl)-2-sulfanylidene-1H-quinazolin-4-one
CID 23768763

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The IUPAC name of 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one (CID 43372394) is 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one.
What is the SMILES notation for 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The canonical SMILES for 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one is CC(C)CC(C)n1c(=S)[nH]c2ccccc2c1=O.
What is the InChIKey of 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
The InChIKey is TWWNSUAWFWIUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9(2)8-10(3)16-13(17)11-6-4-5-7-12(11)15-14(16)18/h4-7,9-10H,8H2,1-3H3,(H,15,18).
What are the key properties of 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one?
3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one has a molecular weight of 262.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentan-2-yl)-2-sulfanylidene-1H-quinazolin-4-one is sourced from PubChem (CID 43372394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).