4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C15H19F3N2S — CID 61443340

IUPAC4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C15H19F3N2S/c1-2-3-8-20(10-4-5-10)11-6-7-12(14(19)21)13(9-11)15(16,17)18/h6-7,9-10H,2-5,8H2,1H3,(H2,19,21)
InChIKeyZHQMZAGXDYHJMT-UHFFFAOYSA-N
MW316.39 g/mol
LogP4.11
Rot. Bonds6

About 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 61443340) has the molecular formula C15H19F3N2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID61443340
Molecular FormulaC15H19F3N2S
Molecular Weight316.39 g/mol
Exact Mass316.12
IUPAC Name4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C15H19F3N2S/c1-2-3-8-20(10-4-5-10)11-6-7-12(14(19)21)13(9-11)15(16,17)18/h6-7,9-10H,2-5,8H2,1H3,(H2,19,21)
InChIKeyZHQMZAGXDYHJMT-UHFFFAOYSA-N
XLogP4.11
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 54.11
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

4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43269752
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
4-(pentylamino)-2-(trifluoromethyl)benzenecarbothioamide
CID 43320786
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43273130
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811
4-[cyclopropyl(2-methoxyethyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
CID 61451380
2-amino-5-[butyl(cyclopropyl)amino]benzoic acid
CID 61443820
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 79379754
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
3-[4-amino-N-cyclobutyl-3-(trifluoromethyl)anilino]propan-1-ol
CID 102859413
2-[[butyl(cyclopropyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 64763583

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 61443340) is 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is CCCCN(c1ccc(C(N)=S)c(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is ZHQMZAGXDYHJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2S/c1-2-3-8-20(10-4-5-10)11-6-7-12(14(19)21)13(9-11)15(16,17)18/h6-7,9-10H,2-5,8H2,1H3,(H2,19,21).
What are the key properties of 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 316.39 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 61443340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).