4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C14H19F3N2OS — CID 79379754

IUPAC4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCN(CC(C)(C)O)c1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-4-19(8-13(2,3)20)9-5-6-10(12(18)21)11(7-9)14(15,16)17/h5-7,20H,4,8H2,1-3H3,(H2,18,21)
InChIKeyYBZVFYUTRWCRCM-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.94
Rot. Bonds5

About 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 79379754) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID79379754
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCCN(CC(C)(C)O)c1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-4-19(8-13(2,3)20)9-5-6-10(12(18)21)11(7-9)14(15,16)17/h5-7,20H,4,8H2,1-3H3,(H2,18,21)
InChIKeyYBZVFYUTRWCRCM-UHFFFAOYSA-N
XLogP2.94
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.94
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

4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43273130
4-[2-aminoethyl(ethyl)amino]-2-(trifluoromethyl)benzamide
CID 114900716
4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43269752
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarbothioamide
CID 79379095
1-[2-amino-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]phenyl]ethanone
CID 104529004
2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 79387458
4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61443340
2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
CID 79387648
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 79379754) is 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is CCN(CC(C)(C)O)c1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is YBZVFYUTRWCRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-4-19(8-13(2,3)20)9-5-6-10(12(18)21)11(7-9)14(15,16)17/h5-7,20H,4,8H2,1-3H3,(H2,18,21).
What are the key properties of 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 320.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 79379754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).