4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one

C18H21FN2O2S — CID 41246132

IUPAC4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(F)cc2)c2c(n1CCCO)CCCC2
InChIInChI=1S/C18H21FN2O2S/c19-14-8-6-13(7-9-14)12-24-17-15-4-1-2-5-16(15)21(10-3-11-22)18(23)20-17/h6-9,22H,1-5,10-12H2
InChIKeyRPKAZSSWSBEUAV-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.94
Rot. Bonds6

About 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one

4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one (PubChem CID 41246132) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one
PubChem CID41246132
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one
SMILESO=c1nc(SCc2ccc(F)cc2)c2c(n1CCCO)CCCC2
InChIInChI=1S/C18H21FN2O2S/c19-14-8-6-13(7-9-14)12-24-17-15-4-1-2-5-16(15)21(10-3-11-22)18(23)20-17/h6-9,22H,1-5,10-12H2
InChIKeyRPKAZSSWSBEUAV-UHFFFAOYSA-N
XLogP2.94
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The IUPAC name of 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one (CID 41246132) is 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one is O=c1nc(SCc2ccc(F)cc2)c2c(n1CCCO)CCCC2.
What is the InChIKey of 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one?
The InChIKey is RPKAZSSWSBEUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c19-14-8-6-13(7-9-14)12-24-17-15-4-1-2-5-16(15)21(10-3-11-22)18(23)20-17/h6-9,22H,1-5,10-12H2.
What are the key properties of 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one?
4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one has a molecular weight of 348.44 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-5,6,7,8-tetrahydroquinazolin-2-one is sourced from PubChem (CID 41246132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).