2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

C18H12ClF3N2S — CID 57098023

IUPAC2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2cccc(C(F)(F)F)c2)[nH]c(-c2ccc(Cl)cc2)nc1=S
InChIInChI=1S/C18H12ClF3N2S/c1-10-15(12-3-2-4-13(9-12)18(20,21)22)23-16(24-17(10)25)11-5-7-14(19)8-6-11/h2-9H,1H3,(H,23,24,25)
InChIKeyXYERGWCUZABNHQ-UHFFFAOYSA-N
MW380.82 g/mol
LogP6.45
Rot. Bonds2

About 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione

2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 57098023) has the molecular formula C18H12ClF3N2S and a molecular weight of 380.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID57098023
Molecular FormulaC18H12ClF3N2S
Molecular Weight380.82 g/mol
Exact Mass380.04
IUPAC Name2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2cccc(C(F)(F)F)c2)[nH]c(-c2ccc(Cl)cc2)nc1=S
InChIInChI=1S/C18H12ClF3N2S/c1-10-15(12-3-2-4-13(9-12)18(20,21)22)23-16(24-17(10)25)11-5-7-14(19)8-6-11/h2-9H,1H3,(H,23,24,25)
InChIKeyXYERGWCUZABNHQ-UHFFFAOYSA-N
XLogP6.45
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.82
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 57098023) is 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is Cc1c(-c2cccc(C(F)(F)F)c2)[nH]c(-c2ccc(Cl)cc2)nc1=S.
What is the InChIKey of 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is XYERGWCUZABNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2S/c1-10-15(12-3-2-4-13(9-12)18(20,21)22)23-16(24-17(10)25)11-5-7-14(19)8-6-11/h2-9H,1H3,(H,23,24,25).
What are the key properties of 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 380.82 g/mol, XLogP of 6.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 57098023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).