4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide

C13H12F3N3OS — CID 82866722

IUPAC4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide
SMILESCn1ccc(COc2ccc(C(N)=S)cc2C(F)(F)F)n1
InChIInChI=1S/C13H12F3N3OS/c1-19-5-4-9(18-19)7-20-11-3-2-8(12(17)21)6-10(11)13(14,15)16/h2-6H,7H2,1H3,(H2,17,21)
InChIKeyQIIGTAVLRMPBMX-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.65
Rot. Bonds4

About 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide

4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide (PubChem CID 82866722) has the molecular formula C13H12F3N3OS and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide
PubChem CID82866722
Molecular FormulaC13H12F3N3OS
Molecular Weight315.32 g/mol
Exact Mass315.07
IUPAC Name4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide
SMILESCn1ccc(COc2ccc(C(N)=S)cc2C(F)(F)F)n1
InChIInChI=1S/C13H12F3N3OS/c1-19-5-4-9(18-19)7-20-11-3-2-8(12(17)21)6-10(11)13(14,15)16/h2-6H,7H2,1H3,(H2,17,21)
InChIKeyQIIGTAVLRMPBMX-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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

4-(2-ethoxyethoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467936
4-(3-hydroxy-3-methylbutoxy)-3-(trifluoromethyl)benzenecarbothioamide
CID 115467987
3-fluoro-4-[(1-methyltriazol-4-yl)methoxy]benzenecarbothioamide
CID 107665921
2-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenecarbothioamide
CID 82865850
[5-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870154
(1R)-1-[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 113387010
4-fluoro-3-(trifluoromethyl)benzenecarbothioamide
CID 82677739
[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870264
[4-[(1-methyltriazol-4-yl)methoxy]-3-(trifluoromethyl)phenyl]methanol
CID 107043845
3-fluoro-4-[(1-methylpyrazol-3-yl)methoxy]benzenesulfonamide
CID 82870377
3-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]benzenecarbothioamide
CID 82865562
[4-fluoro-3-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 114674723

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide (CID 82866722) is 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide is Cn1ccc(COc2ccc(C(N)=S)cc2C(F)(F)F)n1.
What is the InChIKey of 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is QIIGTAVLRMPBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3OS/c1-19-5-4-9(18-19)7-20-11-3-2-8(12(17)21)6-10(11)13(14,15)16/h2-6H,7H2,1H3,(H2,17,21).
What are the key properties of 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide?
4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 315.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-3-yl)methoxy]-3-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 82866722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).