2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione

C16H17FN2S — CID 139665120

IUPAC2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)c3c([nH]2)CCCCCC3)cc1
InChIInChI=1S/C16H17FN2S/c17-12-9-7-11(8-10-12)15-18-14-6-4-2-1-3-5-13(14)16(20)19-15/h7-10H,1-6H2,(H,18,19,20)
InChIKeyIOKPUUBHYMVAGM-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.60
Rot. Bonds1

About 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione

2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione (PubChem CID 139665120) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione
PubChem CID139665120
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione
SMILESFc1ccc(-c2nc(=S)c3c([nH]2)CCCCCC3)cc1
InChIInChI=1S/C16H17FN2S/c17-12-9-7-11(8-10-12)15-18-14-6-4-2-1-3-5-13(14)16(20)19-15/h7-10H,1-6H2,(H,18,19,20)
InChIKeyIOKPUUBHYMVAGM-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
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

1-allyl-2-phenyl-5,6,7,8-tetrahydroquinazoline-4(1H)-thione
CID 945692
4-Methyl-2-phenyl-6-thioxo-1,6-dihydropyrimidine-5-carbonitrile
CID 1133443
6-Methyl-2-phenylpyrimidine-4-thiol
CID 848833
4,6-Diphenyl-1,3,5-triazine-2(1H)-thione
CID 790520
2,6-Diphenyl-4-sulfanylidene-1,4-dihydropyrimidine-5-carbonitrile
CID 12782479
2,6-Diphenylpyrimidine-4(1H)-thione
CID 13948843
2-methyl-6-phenyl-1H-1,3,5-triazine-4-thione
CID 53946923
1-Cyclohexyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 741719
1-Benzyl-2-(4-fluorophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 15997490
2-(4-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 21833487
2-fluoro-6-(4-methylphenyl)-1H-1,3,5-triazine-4-thione
CID 57207533
2-(4-Fluorophenyl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478697

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione?
The IUPAC name of 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione (CID 139665120) is 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione is Fc1ccc(-c2nc(=S)c3c([nH]2)CCCCCC3)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione?
The InChIKey is IOKPUUBHYMVAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c17-12-9-7-11(8-10-12)15-18-14-6-4-2-1-3-5-13(14)16(20)19-15/h7-10H,1-6H2,(H,18,19,20).
What are the key properties of 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione?
2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione has a molecular weight of 288.39 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-1H-cycloocta[d]pyrimidine-4-thione is sourced from PubChem (CID 139665120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).