2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C16H17FN2S — CID 106478763

IUPAC2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCc1cc(-c2nc(=S)c3c([nH]2)CCCCC3)ccc1F
InChIInChI=1S/C16H17FN2S/c1-10-9-11(7-8-13(10)17)15-18-14-6-4-2-3-5-12(14)16(20)19-15/h7-9H,2-6H2,1H3,(H,18,19,20)
InChIKeyFUICWIWRYRPJAJ-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.52
Rot. Bonds1

About 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478763) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478763
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCc1cc(-c2nc(=S)c3c([nH]2)CCCCC3)ccc1F
InChIInChI=1S/C16H17FN2S/c1-10-9-11(7-8-13(10)17)15-18-14-6-4-2-3-5-12(14)16(20)19-15/h7-9H,2-6H2,1H3,(H,18,19,20)
InChIKeyFUICWIWRYRPJAJ-UHFFFAOYSA-N
XLogP4.52
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluoro-3-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidine-4-thione
CID 106482811
2-(3,4,5-trifluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478738
2-(2,6-dimethyl-4-pyridinyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 107505164
2-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477135
2-(4-chlorophenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477436
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477149
2-(3,4-dimethoxyphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477397
2-(4-ethylsulfanylphenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106850647
2-(1-methylpyrazol-3-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477114
2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 107924888
2-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477174
2-(2-bromo-4-methylphenyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 107916141

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478763) is 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is Cc1cc(-c2nc(=S)c3c([nH]2)CCCCC3)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is FUICWIWRYRPJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-10-9-11(7-8-13(10)17)15-18-14-6-4-2-3-5-12(14)16(20)19-15/h7-9H,2-6H2,1H3,(H,18,19,20).
What are the key properties of 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 288.39 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylphenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).