2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide

C13H12F3N3OS — CID 106789030

IUPAC2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide
SMILESCOc1cc(Cn2ccc(C(F)(F)F)n2)ccc1C(N)=S
InChIInChI=1S/C13H12F3N3OS/c1-20-10-6-8(2-3-9(10)12(17)21)7-19-5-4-11(18-19)13(14,15)16/h2-6H,7H2,1H3,(H2,17,21)
InChIKeyQKSUEMWPVUQYNI-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.59
Rot. Bonds4

About 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide

2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide (PubChem CID 106789030) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide
PubChem CID106789030
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide
SMILESCOc1cc(Cn2ccc(C(F)(F)F)n2)ccc1C(N)=S
InChIInChI=1S/C13H12F3N3OS/c1-20-10-6-8(2-3-9(10)12(17)21)7-19-5-4-11(18-19)13(14,15)16/h2-6H,7H2,1H3,(H2,17,21)
InChIKeyQKSUEMWPVUQYNI-UHFFFAOYSA-N
XLogP2.59
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
trimethyl-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]silane
CID 103438540
1-[(3-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 115593678
N'-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarboximidamide
CID 76913324
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
N-[[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methyl]ethanamine
CID 62441951
N-methyl-1-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]methanamine
CID 62441950
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
2-[4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]acetohydrazide
CID 105352183
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 55312464
2-methoxy-4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzenecarbothioamide
CID 106789013
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-(trifluoromethyl)pyrazole
CID 116621365

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide?
The IUPAC name of 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide (CID 106789030) is 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide?
The canonical SMILES for 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide is COc1cc(Cn2ccc(C(F)(F)F)n2)ccc1C(N)=S.
What is the InChIKey of 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide?
The InChIKey is QKSUEMWPVUQYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-20-10-6-8(2-3-9(10)12(17)21)7-19-5-4-11(18-19)13(14,15)16/h2-6H,7H2,1H3,(H2,17,21).
What are the key properties of 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide?
2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide has a molecular weight of 315.32 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]benzenecarbothioamide is sourced from PubChem (CID 106789030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).