3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C19H19F3N2O2S — CID 2284329

IUPAC3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N2O2S/c1-2-3-10-26-16-9-4-6-13(11-16)17(25)24-18(27)23-15-8-5-7-14(12-15)19(20,21)22/h4-9,11-12H,2-3,10H2,1H3,(H2,23,24,25,27)
InChIKeyIMLCZQBQALOTMS-UHFFFAOYSA-N
MW396.43 g/mol
LogP5.01
Rot. Bonds6

About 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 2284329) has the molecular formula C19H19F3N2O2S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID2284329
Molecular FormulaC19H19F3N2O2S
Molecular Weight396.43 g/mol
Exact Mass396.11
IUPAC Name3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C19H19F3N2O2S/c1-2-3-10-26-16-9-4-6-13(11-16)17(25)24-18(27)23-15-8-5-7-14(12-15)19(20,21)22/h4-9,11-12H,2-3,10H2,1H3,(H2,23,24,25,27)
InChIKeyIMLCZQBQALOTMS-UHFFFAOYSA-N
XLogP5.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-N-[(2-oxochromen-6-yl)carbamothioyl]benzamide
CID 934228
4-(cyclopropylcarbamothioylamino)-N-(4-ethoxyphenyl)benzamide
CID 2108618
2-(4-methoxyphenyl)-N-[(3-methylphenyl)carbamothioyl]acetamide
CID 833603
N-(4-acetylphenyl)-N'-[4-(difluoromethoxy)-2-methylphenyl]thiourea
CID 2206082
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide
CID 2291466
3-methoxy-N-[[(2-oxo-1-benzopyran-6-yl)amino]-sulfanylidenemethyl]benzamide
CID 2005948
3-methoxy-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2902514
3-ethoxy-N-(phenylcarbamothioyl)benzamide
CID 883514
3-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-methyl-benzamide
CID 10310634
N-[(4-methoxyphenyl)carbamothioyl]-2-phenylacetamide
CID 884904
N-{[(3-Methoxyphenyl)imino](sulfanyl)methyl}benzenecarboximidic acid
CID 696323
3-methoxy-N-(3-methylphenyl)benzamide
CID 531838

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 2284329) is 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is IMLCZQBQALOTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O2S/c1-2-3-10-26-16-9-4-6-13(11-16)17(25)24-18(27)23-15-8-5-7-14(12-15)19(20,21)22/h4-9,11-12H,2-3,10H2,1H3,(H2,23,24,25,27).
What are the key properties of 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 396.43 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2284329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).