2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C19H24N2OS — CID 135546853

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCC(C)(C)c1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1
InChIInChI=1S/C19H24N2OS/c1-19(2,3)14-10-8-13(9-11-14)12-23-18-20-16-7-5-4-6-15(16)17(22)21-18/h8-11H,4-7,12H2,1-3H3,(H,20,21,22)
InChIKeyKQZWJHUOAJXPAP-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.24
Rot. Bonds3

About 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135546853) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135546853
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCC(C)(C)c1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1
InChIInChI=1S/C19H24N2OS/c1-19(2,3)14-10-8-13(9-11-14)12-23-18-20-16-7-5-4-6-15(16)17(22)21-18/h8-11H,4-7,12H2,1-3H3,(H,20,21,22)
InChIKeyKQZWJHUOAJXPAP-UHFFFAOYSA-N
XLogP4.24
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one with MolForge

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Related Compounds

2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
3-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoic acid
CID 136923072
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
2-[(3-methylphenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135412230
2-[[4-[4-(3-aminopropylsulfonyl)phenyl]phenyl]methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 160927814
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617884
2-(2-hydroxypropylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 142062375
2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
2-[(3,5-dimethylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593265
2-(2-phenylpropan-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135969124
2-[(5-chloro-3-methylimidazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593055

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135546853) is 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CC(C)(C)c1ccc(CSc2nc3c(c(=O)[nH]2)CCCC3)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is KQZWJHUOAJXPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-19(2,3)14-10-8-13(9-11-14)12-23-18-20-16-7-5-4-6-15(16)17(22)21-18/h8-11H,4-7,12H2,1-3H3,(H,20,21,22).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 328.48 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135546853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).