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

C15H13F3N2S — CID 106516796

IUPAC2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2C(F)(F)F)[nH]c(C2CC2)nc1=S
InChIInChI=1S/C15H13F3N2S/c1-8-12(19-13(9-6-7-9)20-14(8)21)10-4-2-3-5-11(10)15(16,17)18/h2-5,9H,6-7H2,1H3,(H,19,20,21)
InChIKeyMDPPQZGGDUKFRQ-UHFFFAOYSA-N
MW310.34 g/mol
LogP5.01
Rot. Bonds2

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

2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (PubChem CID 106516796) has the molecular formula C15H13F3N2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
PubChem CID106516796
Molecular FormulaC15H13F3N2S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
SMILESCc1c(-c2ccccc2C(F)(F)F)[nH]c(C2CC2)nc1=S
InChIInChI=1S/C15H13F3N2S/c1-8-12(19-13(9-6-7-9)20-14(8)21)10-4-2-3-5-11(10)15(16,17)18/h2-5,9H,6-7H2,1H3,(H,19,20,21)
InChIKeyMDPPQZGGDUKFRQ-UHFFFAOYSA-N
XLogP5.01
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.34
LogP ≤ 55.01
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

2,5-dimethyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516812
5-methyl-2-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 106516763
2-cyclopropyl-5-methyl-6-quinolin-8-yl-1H-pyrimidine-4-thione
CID 106519697
2-cyclopropyl-6-(2,3-dimethoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106521194
4-chloro-2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]pyrimidine
CID 80970010
2-cyclopropyl-6-(3-methoxyphenyl)-5-methyl-1H-pyrimidine-4-thione
CID 106515306
2,5-dimethyl-6-[4-(trifluoromethyl)-3-pyridinyl]-1H-pyrimidine-4-thione
CID 106522562
6-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidine-4-thione
CID 106521963
2-piperidin-4-yl-4-(trifluoromethyl)-1H-benzimidazole
CID 70238368
5-fluoro-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-2-thione
CID 106516785
6-[2-(trifluoromethyl)phenyl]-1H-pyridine-2-thione
CID 106516792
5,6-dimethyl-2-(4-propylcyclohexyl)-1H-pyrimidine-4-thione
CID 106476764

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The IUPAC name of 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione (CID 106516796) is 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The canonical SMILES for 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is Cc1c(-c2ccccc2C(F)(F)F)[nH]c(C2CC2)nc1=S.
What is the InChIKey of 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
The InChIKey is MDPPQZGGDUKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S/c1-8-12(19-13(9-6-7-9)20-14(8)21)10-4-2-3-5-11(10)15(16,17)18/h2-5,9H,6-7H2,1H3,(H,19,20,21).
What are the key properties of 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione?
2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione has a molecular weight of 310.34 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-methyl-6-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione is sourced from PubChem (CID 106516796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).