1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C17H18F3N3S — CID 160954925

IUPAC1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1nc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c(C)c1C
InChIInChI=1S/C17H18F3N3S/c1-9-10(2)12(4)21-15(11(9)3)23-16(24)22-14-7-5-6-13(8-14)17(18,19)20/h5-8H,1-4H3,(H2,21,22,23,24)
InChIKeySWGKACOTRPQSNP-UHFFFAOYSA-N
MW353.41 g/mol
LogP5.14
Rot. Bonds2

About 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 160954925) has the molecular formula C17H18F3N3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID160954925
Molecular FormulaC17H18F3N3S
Molecular Weight353.41 g/mol
Exact Mass353.12
IUPAC Name1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1nc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c(C)c1C
InChIInChI=1S/C17H18F3N3S/c1-9-10(2)12(4)21-15(11(9)3)23-16(24)22-14-7-5-6-13(8-14)17(18,19)20/h5-8H,1-4H3,(H2,21,22,23,24)
InChIKeySWGKACOTRPQSNP-UHFFFAOYSA-N
XLogP5.14
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.41
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-(1,3-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4863091
1-(5-methyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19686091
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(2-fluoro-5-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19687237
1-(2-chloro-4-methylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489486
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17379489
1-[1-(2,4-dimethylphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17298996
1-(3-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4850568
1-[3-(trifluoromethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652248
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 160954925) is 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1nc(NC(=S)Nc2cccc(C(F)(F)F)c2)c(C)c(C)c1C.
What is the InChIKey of 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is SWGKACOTRPQSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3S/c1-9-10(2)12(4)21-15(11(9)3)23-16(24)22-14-7-5-6-13(8-14)17(18,19)20/h5-8H,1-4H3,(H2,21,22,23,24).
What are the key properties of 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 353.41 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,6-tetramethyl-2-pyridinyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 160954925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).