4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C14H19F3N2OS — CID 107199811

IUPAC4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCN(CCCCCO)c1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-19(7-3-2-4-8-20)10-5-6-11(13(18)21)12(9-10)14(15,16)17/h5-6,9,20H,2-4,7-8H2,1H3,(H2,18,21)
InChIKeyBKWLMBDLEURPGY-UHFFFAOYSA-N
MW320.38 g/mol
LogP2.94
Rot. Bonds7

About 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 107199811) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID107199811
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC Name4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESCN(CCCCCO)c1ccc(C(N)=S)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-19(7-3-2-4-8-20)10-5-6-11(13(18)21)12(9-10)14(15,16)17/h5-6,9,20H,2-4,7-8H2,1H3,(H2,18,21)
InChIKeyBKWLMBDLEURPGY-UHFFFAOYSA-N
XLogP2.94
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61234313
4-[2-hydroxyethyl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61425931
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
CID 107703805
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43273130
4-[3-(dimethylamino)propyl-methylamino]-2-(trifluoromethyl)benzoic acid
CID 63726558
4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43269752
4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61443340
1-[2-hydroxy-4-[5-hydroxypentyl(methyl)amino]phenyl]ethanone
CID 107200376
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 79379754
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
2-chloro-N'-hydroxy-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200030
4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 82938869

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 107199811) is 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is CN(CCCCCO)c1ccc(C(N)=S)c(C(F)(F)F)c1.
What is the InChIKey of 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is BKWLMBDLEURPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-19(7-3-2-4-8-20)10-5-6-11(13(18)21)12(9-10)14(15,16)17/h5-6,9,20H,2-4,7-8H2,1H3,(H2,18,21).
What are the key properties of 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 320.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 107199811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).