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

C11H14N2OS — CID 135404693

IUPAC2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESC=CCSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C11H14N2OS/c1-2-7-15-11-12-9-6-4-3-5-8(9)10(14)13-11/h2H,1,3-7H2,(H,12,13,14)
InChIKeyUQEWGJOYJYUVRU-UHFFFAOYSA-N
MW222.31 g/mol
LogP1.93
Rot. Bonds3

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

2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (PubChem CID 135404693) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
PubChem CID135404693
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
SMILESC=CCSc1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C11H14N2OS/c1-2-7-15-11-12-9-6-4-3-5-8(9)10(14)13-11/h2H,1,3-7H2,(H,12,13,14)
InChIKeyUQEWGJOYJYUVRU-UHFFFAOYSA-N
XLogP1.93
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(Allylthio)-6-methyl-5-(2-methyl-2-propen-1-yl)-4-pyrimidinol
CID 135401791
6-methyl-5-(3-methylbutyl)-2-prop-2-enylsulfanyl-1H-pyrimidin-4-one
CID 135433332
6-methyl-5-prop-2-enyl-2-prop-2-enylsulfanyl-1H-pyrimidin-4-one
CID 135418926
5-allyl-2-(isopropylthio)-6-methyl-4(3H)-pyrimidinone
CID 135452183
2-(Allylthio)-5-butyl-6-methyl-4-pyrimidinol
CID 135460592
2-(Methylthio)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135435256
[(4-Oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)thio]acetic acid
CID 135518624
2-Propylthio-3,5,6,7,8-pentahydroquinazolin-4-one
CID 135594968
2-Ethylthio-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-ol
CID 135473137
2-(allylthio)-6,7-dihydro-3H-cyclopenta[d]pyrimidin-4(5H)-one
CID 135773942
2-Ethylsulfanyl-8,8-difluoro-3,5,6,7-tetrahydroquinazolin-4-one
CID 142062353
2-(2,2,2-trifluoroethylsulfanyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 142062396

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The IUPAC name of 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one (CID 135404693) is 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one.
What is the SMILES notation for 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The canonical SMILES for 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is C=CCSc1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
The InChIKey is UQEWGJOYJYUVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-2-7-15-11-12-9-6-4-3-5-8(9)10(14)13-11/h2H,1,3-7H2,(H,12,13,14).
What are the key properties of 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one?
2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one has a molecular weight of 222.31 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one is sourced from PubChem (CID 135404693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).