2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

C12H18N2OS — CID 135617884

IUPAC2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCCCCSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C12H18N2OS/c1-2-3-8-16-12-13-10-7-5-4-6-9(10)11(15)14-12/h2-8H2,1H3,(H,13,14,15)
InChIKeyYJVTWMHDJWNUCF-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.54
Rot. Bonds4

About 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one

2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135617884) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135617884
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESCCCCSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C12H18N2OS/c1-2-3-8-16-12-13-10-7-5-4-6-9(10)11(15)14-12/h2-8H2,1H3,(H,13,14,15)
InChIKeyYJVTWMHDJWNUCF-UHFFFAOYSA-N
XLogP2.54
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butylsulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135504848
2-(2-hydroxypropylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 142062375
2-[(4-methylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135463918
2-(2-morpholin-4-ylethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136685455
2-(2-phenoxyethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135617877
2-(pentylamino)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136779858
2-[(4-tert-butylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135546853
propyl 4-[(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)sulfanylmethyl]benzoate
CID 136685393
2-[(4-aminophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136923254
2-[(5-chloro-3-ethyltriazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593206
2-[(5-chloro-1-ethyltriazol-4-yl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593331
ethyl 2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanoate
CID 136684143

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135617884) is 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is CCCCSc1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is YJVTWMHDJWNUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-2-3-8-16-12-13-10-7-5-4-6-9(10)11(15)14-12/h2-8H2,1H3,(H,13,14,15).
What are the key properties of 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 238.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135617884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).