4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

C9H4ClF3N2S2 — CID 107362495

IUPAC4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(-c2sccc2Cl)nc(=S)[nH]1
InChIInChI=1S/C9H4ClF3N2S2/c10-4-1-2-17-7(4)5-3-6(9(11,12)13)15-8(16)14-5/h1-3H,(H,14,15,16)
InChIKeyASBZIRSLMVQPSV-UHFFFAOYSA-N
MW296.73 g/mol
LogP4.54
Rot. Bonds1

About 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione

4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (PubChem CID 107362495) has the molecular formula C9H4ClF3N2S2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
PubChem CID107362495
Molecular FormulaC9H4ClF3N2S2
Molecular Weight296.73 g/mol
Exact Mass295.95
IUPAC Name4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
SMILESFC(F)(F)c1cc(-c2sccc2Cl)nc(=S)[nH]1
InChIInChI=1S/C9H4ClF3N2S2/c10-4-1-2-17-7(4)5-3-6(9(11,12)13)15-8(16)14-5/h1-3H,(H,14,15,16)
InChIKeyASBZIRSLMVQPSV-UHFFFAOYSA-N
XLogP4.54
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-thiophen-2-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 3274264
4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 91926908
4-(2-chloro-4-fluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106520959
4-(5-chloro-2-methoxyphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106514710
4-(2,5-difluorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106517225
4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107516800
5-(3-chlorothiophen-2-yl)-1H-pyrazine-2-thione
CID 130678909
4-isoquinolin-5-yl-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 106517522
2-bromo-6-(3-chlorothiophen-2-yl)pyridine
CID 107360930
5-[2-sulfanylidene-6-(trifluoromethyl)-1H-pyrimidin-4-yl]pyridine-3-carbonitrile
CID 106520036
4-(3-chlorothiophen-2-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 166357506
4,6-dichloro-2-(3-chlorothiophen-2-yl)pyrimidine
CID 131008069

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The IUPAC name of 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione (CID 107362495) is 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The canonical SMILES for 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is FC(F)(F)c1cc(-c2sccc2Cl)nc(=S)[nH]1.
What is the InChIKey of 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
The InChIKey is ASBZIRSLMVQPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3N2S2/c10-4-1-2-17-7(4)5-3-6(9(11,12)13)15-8(16)14-5/h1-3H,(H,14,15,16).
What are the key properties of 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione?
4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione has a molecular weight of 296.73 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorothiophen-2-yl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione is sourced from PubChem (CID 107362495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).