2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide

C13H16F3N3OS — CID 61467852

IUPAC2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESCC(Nc1ccc(C(N)=S)c(C(F)(F)F)c1)C(=O)N(C)C
InChIInChI=1S/C13H16F3N3OS/c1-7(12(20)19(2)3)18-8-4-5-9(11(17)21)10(6-8)13(14,15)16/h4-7,18H,1-3H3,(H2,17,21)
InChIKeyWXTPCAZGPHFGNT-UHFFFAOYSA-N
MW319.35 g/mol
LogP2.23
Rot. Bonds4

About 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide

2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (PubChem CID 61467852) has the molecular formula C13H16F3N3OS and a molecular weight of 319.35 g/mol. Its IUPAC name is 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
PubChem CID61467852
Molecular FormulaC13H16F3N3OS
Molecular Weight319.35 g/mol
Exact Mass319.10
IUPAC Name2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
SMILESCC(Nc1ccc(C(N)=S)c(C(F)(F)F)c1)C(=O)N(C)C
InChIInChI=1S/C13H16F3N3OS/c1-7(12(20)19(2)3)18-8-4-5-9(11(17)21)10(6-8)13(14,15)16/h4-7,18H,1-3H3,(H2,17,21)
InChIKeyWXTPCAZGPHFGNT-UHFFFAOYSA-N
XLogP2.23
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-fluoro-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61227651
4-(1-cyclopropylethylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43533580
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
4-(1-methoxypropan-2-ylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43138605
2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide
CID 114902916
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 65483001
2-[4-amino-3-(trifluoromethyl)anilino]propanamide
CID 43545460
4-(4-methylanilino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320804
2-[[1-(dimethylamino)-1-oxopropan-2-yl]amino]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 79875156
2-(4-amino-3-methylanilino)-N,N-dimethylpropanamide
CID 61464522
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-3-methylsulfanylpropanamide
CID 65484160

Frequently Asked Questions

What is the IUPAC name of 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The IUPAC name of 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide (CID 61467852) is 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide.
What is the SMILES notation for 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The canonical SMILES for 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is CC(Nc1ccc(C(N)=S)c(C(F)(F)F)c1)C(=O)N(C)C.
What is the InChIKey of 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
The InChIKey is WXTPCAZGPHFGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3OS/c1-7(12(20)19(2)3)18-8-4-5-9(11(17)21)10(6-8)13(14,15)16/h4-7,18H,1-3H3,(H2,17,21).
What are the key properties of 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide?
2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide has a molecular weight of 319.35 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide is sourced from PubChem (CID 61467852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).