4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C13H13F3N4S — CID 43138612

IUPAC4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C13H13F3N4S/c1-7-5-11(20(2)19-7)18-8-3-4-9(12(17)21)10(6-8)13(14,15)16/h3-6,18H,1-2H3,(H2,17,21)
InChIKeyOELSJRJFWMWGMV-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.13
Rot. Bonds3

About 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43138612) has the molecular formula C13H13F3N4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43138612
Molecular FormulaC13H13F3N4S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCc1cc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)n(C)n1
InChIInChI=1S/C13H13F3N4S/c1-7-5-11(20(2)19-7)18-8-3-4-9(12(17)21)10(6-8)13(14,15)16/h3-6,18H,1-2H3,(H2,17,21)
InChIKeyOELSJRJFWMWGMV-UHFFFAOYSA-N
XLogP3.13
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107585632
4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320820
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazol-3-amine
CID 59241608
4-(2-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138620
4-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-(trifluoromethyl)benzamide
CID 103924603
4-(2-methylbutan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320764
4-[(2-methylcyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62410133
4-(2-methoxyethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320770
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
2-[[2-[(2,5-dimethylpyrazol-3-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-3-methylbenzamide
CID 66992529
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 43138612) is 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide is Cc1cc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)n(C)n1.
What is the InChIKey of 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is OELSJRJFWMWGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4S/c1-7-5-11(20(2)19-7)18-8-3-4-9(12(17)21)10(6-8)13(14,15)16/h3-6,18H,1-2H3,(H2,17,21).
What are the key properties of 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 314.34 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43138612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).