3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide

C14H18BrF3N2S — CID 115511350

IUPAC3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H18BrF3N2S/c1-9(2)8-20(6-5-13(19)21)12-4-3-10(7-11(12)15)14(16,17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,19,21)
InChIKeyXZJCSIKGCUEUDM-UHFFFAOYSA-N
MW383.28 g/mol
LogP4.61
Rot. Bonds6

About 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide

3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide (PubChem CID 115511350) has the molecular formula C14H18BrF3N2S and a molecular weight of 383.28 g/mol. Its IUPAC name is 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide.

Molecular Properties

Compound Name3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
PubChem CID115511350
Molecular FormulaC14H18BrF3N2S
Molecular Weight383.28 g/mol
Exact Mass382.03
IUPAC Name3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H18BrF3N2S/c1-9(2)8-20(6-5-13(19)21)12-4-3-10(7-11(12)15)14(16,17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,19,21)
InChIKeyXZJCSIKGCUEUDM-UHFFFAOYSA-N
XLogP4.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-bromoethyl)-N-(2,2-difluoroethyl)-4-(trifluoromethyl)aniline
CID 107489656
2-[2-bromo-N-propan-2-yl-4-(trifluoromethyl)anilino]ethanol
CID 113326013
2-bromo-N-(2-chloroethyl)-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 113326048
1-[2-bromo-4-(trifluoromethyl)phenyl]-1-butylurea
CID 102405498
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-5-(trifluoromethyl)benzenecarbothioamide
CID 107479827
3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
CID 103203922
1-[3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]phenyl]ethanol
CID 62908872
3-[2-methylpropyl(pyridazin-3-yl)amino]propanethioamide
CID 62482619
N'-hydroxy-3-[2-methylpropyl-[5-(trifluoromethyl)-2-pyridinyl]amino]propanimidamide
CID 76917211
N-(3-amino-3-sulfanylidenepropyl)-3-bromo-4-fluoro-N-(2-methylpropyl)benzamide
CID 107951193
3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 113451993
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-N-methyl-2-(trifluoromethyl)benzamide
CID 107332817

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide?
The IUPAC name of 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide (CID 115511350) is 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide.
What is the SMILES notation for 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide?
The canonical SMILES for 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide is CC(C)CN(CCC(N)=S)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide?
The InChIKey is XZJCSIKGCUEUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2S/c1-9(2)8-20(6-5-13(19)21)12-4-3-10(7-11(12)15)14(16,17)18/h3-4,7,9H,5-6,8H2,1-2H3,(H2,19,21).
What are the key properties of 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide?
3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide has a molecular weight of 383.28 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanethioamide is sourced from PubChem (CID 115511350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).