6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione

C16H12ClFN2S — CID 4738278

IUPAC6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESFc1ccc(C2C=C(c3ccc(Cl)cc3)NC(=S)N2)cc1
InChIInChI=1S/C16H12ClFN2S/c17-12-5-1-10(2-6-12)14-9-15(20-16(21)19-14)11-3-7-13(18)8-4-11/h1-9,15H,(H2,19,20,21)
InChIKeyFOHCPSNEVJTMAJ-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.04
Rot. Bonds2

About 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione

6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 4738278) has the molecular formula C16H12ClFN2S and a molecular weight of 318.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID4738278
Molecular FormulaC16H12ClFN2S
Molecular Weight318.80 g/mol
Exact Mass318.04
IUPAC Name6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESFc1ccc(C2C=C(c3ccc(Cl)cc3)NC(=S)N2)cc1
InChIInChI=1S/C16H12ClFN2S/c17-12-5-1-10(2-6-12)14-9-15(20-16(21)19-14)11-3-7-13(18)8-4-11/h1-9,15H,(H2,19,20,21)
InChIKeyFOHCPSNEVJTMAJ-UHFFFAOYSA-N
XLogP4.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-Benzyl-N'-(2-chlorobenzyl)thiourea
CID 7942984
4,6-Diphenyl-1,2,3,4-tetrahydropyrimidine-2-thione
CID 2725891
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 972392
1-benzyl-5-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 4868391
1-Benzyl-3-(3-chlorobenzyl)thiourea
CID 7943008
1-[2-(4-Chlorophenyl)ethyl]-3-cyclohexylthiourea
CID 7943416
1-[2-(3-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8485697
1-[2-(4-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8669389
1-(4-Chlorobenzyl)-3-(2-fluorobenzyl)thiourea
CID 17374560
N-(2-chlorobenzyl)-N'-(2-phenylethyl)thiourea
CID 800273
1-(4-Chlorobenzyl)-3-phenylthiourea
CID 1471468

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 4738278) is 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione is Fc1ccc(C2C=C(c3ccc(Cl)cc3)NC(=S)N2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is FOHCPSNEVJTMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2S/c17-12-5-1-10(2-6-12)14-9-15(20-16(21)19-14)11-3-7-13(18)8-4-11/h1-9,15H,(H2,19,20,21).
What are the key properties of 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 318.80 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(4-fluorophenyl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 4738278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).