3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione

C13H12ClF3N2S — CID 25220135

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione
SMILESCC1(C)C=CN(c2cc(C(F)(F)F)ccc2Cl)C(=S)N1
InChIInChI=1S/C13H12ClF3N2S/c1-12(2)5-6-19(11(20)18-12)10-7-8(13(15,16)17)3-4-9(10)14/h3-7H,1-2H3,(H,18,20)
InChIKeyGWPFWWMWSXVIOJ-UHFFFAOYSA-N
MW320.77 g/mol
LogP4.35
Rot. Bonds1

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione

3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione (PubChem CID 25220135) has the molecular formula C13H12ClF3N2S and a molecular weight of 320.77 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione
PubChem CID25220135
Molecular FormulaC13H12ClF3N2S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione
SMILESCC1(C)C=CN(c2cc(C(F)(F)F)ccc2Cl)C(=S)N1
InChIInChI=1S/C13H12ClF3N2S/c1-12(2)5-6-19(11(20)18-12)10-7-8(13(15,16)17)3-4-9(10)14/h3-7H,1-2H3,(H,18,20)
InChIKeyGWPFWWMWSXVIOJ-UHFFFAOYSA-N
XLogP4.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 977015
1,1-Dimethyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2731112
1-(3-Chloro-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4153420
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
1-(3-Chloro-4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 972392
1-[2-(4-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8669389
1-(4-Chlorobenzyl)-3-phenylthiourea
CID 1471468
1-[2-Chloro-5-(trifluoromethyl)phenyl]-3-methylthiourea
CID 2423615
N-[2-chloro-4-(trifluoromethyl)phenyl]thiourea
CID 2741120
4-[2-Chloro-5-(trifluoromethyl)phenyl]-3-thiosemicarbazide
CID 737507
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-cyclopropylthiourea
CID 715262
1-(2-Chlorophenyl)-3-(4-fluorobenzyl)thiourea
CID 883247

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione (CID 25220135) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione is CC1(C)C=CN(c2cc(C(F)(F)F)ccc2Cl)C(=S)N1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione?
The InChIKey is GWPFWWMWSXVIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2S/c1-12(2)5-6-19(11(20)18-12)10-7-8(13(15,16)17)3-4-9(10)14/h3-7H,1-2H3,(H,18,20).
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione?
3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione has a molecular weight of 320.77 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-6,6-dimethyl-1H-pyrimidine-2-thione is sourced from PubChem (CID 25220135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).