2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

C16H15FN2OS — CID 107384747

IUPAC2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(CSc3cccc(F)c3)ncc21
InChIInChI=1S/C16H15FN2OS/c17-11-4-3-5-12(8-11)21-10-16-18-9-13-14(19-16)6-1-2-7-15(13)20/h3-5,8-9H,1-2,6-7,10H2
InChIKeySIRXHMGORGFFRM-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.82
Rot. Bonds3

About 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one

2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (PubChem CID 107384747) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.

Molecular Properties

Compound Name2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
PubChem CID107384747
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
SMILESO=C1CCCCc2nc(CSc3cccc(F)c3)ncc21
InChIInChI=1S/C16H15FN2OS/c17-11-4-3-5-12(8-11)21-10-16-18-9-13-14(19-16)6-1-2-7-15(13)20/h3-5,8-9H,1-2,6-7,10H2
InChIKeySIRXHMGORGFFRM-UHFFFAOYSA-N
XLogP3.82
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylphenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
CID 66064246
2-[(2-chlorophenyl)sulfanylmethyl]-7,8-dihydro-6H-quinazolin-5-one
CID 66155065
7,7-dimethyl-2-(phenylsulfanylmethyl)-6,8-dihydroquinazolin-5-one
CID 65143399
[2-[(3-fluorophenyl)sulfanylmethyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]hydrazine
CID 66072112
2-(2-bromo-5-fluorophenyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107923929
2-(methoxymethyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384722
5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66304099
4,6-dichloro-2-[(3-fluorophenyl)sulfanylmethyl]-5-methylpyrimidine
CID 66073080
2-(3-methoxypropyl)-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one
CID 107384699
2-[(3-fluorophenyl)sulfanylmethyl]-4-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740167
2-[2-(3-fluorophenyl)ethynyl]-7,8-dihydro-6H-quinolin-5-one
CID 11207811
2-(5-fluoro-2-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one
CID 62388943

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The IUPAC name of 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one (CID 107384747) is 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one.
What is the SMILES notation for 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The canonical SMILES for 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is O=C1CCCCc2nc(CSc3cccc(F)c3)ncc21.
What is the InChIKey of 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
The InChIKey is SIRXHMGORGFFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c17-11-4-3-5-12(8-11)21-10-16-18-9-13-14(19-16)6-1-2-7-15(13)20/h3-5,8-9H,1-2,6-7,10H2.
What are the key properties of 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one?
2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one has a molecular weight of 302.37 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)sulfanylmethyl]-6,7,8,9-tetrahydrocyclohepta[d]pyrimidin-5-one is sourced from PubChem (CID 107384747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).