4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide

C15H13F3N2S — CID 43320804

IUPAC4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H13F3N2S/c1-9-2-4-10(5-3-9)20-11-6-7-12(14(19)21)13(8-11)15(16,17)18/h2-8,20H,1H3,(H2,19,21)
InChIKeyALYOPBRQEKJATC-UHFFFAOYSA-N
MW310.34 g/mol
LogP4.39
Rot. Bonds3

About 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide

4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 43320804) has the molecular formula C15H13F3N2S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID43320804
Molecular FormulaC15H13F3N2S
Molecular Weight310.34 g/mol
Exact Mass310.08
IUPAC Name4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C15H13F3N2S/c1-9-2-4-10(5-3-9)20-11-6-7-12(14(19)21)13(8-11)15(16,17)18/h2-8,20H,1H3,(H2,19,21)
InChIKeyALYOPBRQEKJATC-UHFFFAOYSA-N
XLogP4.39
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 54.39
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

4-[(5-methyl-3-pyridinyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107585632
4-(3-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320820
4-[(2,5-dimethylpyrazol-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43138612
4-(2-iodoanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138620
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
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide (CID 43320804) is 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide is Cc1ccc(Nc2ccc(C(N)=S)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ALYOPBRQEKJATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2S/c1-9-2-4-10(5-3-9)20-11-6-7-12(14(19)21)13(8-11)15(16,17)18/h2-8,20H,1H3,(H2,19,21).
What are the key properties of 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide?
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 310.34 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 43320804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).