4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

C12H15F3N2O2S — CID 61234313

IUPAC4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)CCO)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)10-7-8(1-2-9(10)11(16)20)17(3-5-18)4-6-19/h1-2,7,18-19H,3-6H2,(H2,16,20)
InChIKeyHEZIQZFPCIGSPV-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.13
Rot. Bonds6

About 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide

4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (PubChem CID 61234313) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
PubChem CID61234313
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(N(CCO)CCO)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O2S/c13-12(14,15)10-7-8(1-2-9(10)11(16)20)17(3-5-18)4-6-19/h1-2,7,18-19H,3-6H2,(H2,16,20)
InChIKeyHEZIQZFPCIGSPV-UHFFFAOYSA-N
XLogP1.13
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811
4-[bis(2-hydroxyethyl)amino]-2-bromobenzenecarbothioamide
CID 107277439
2-[4-amino-N-(2-hydroxyethyl)-3-(trifluoromethyl)anilino]ethanol
CID 61244638
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 79379754
4-[2-ethoxyethyl(ethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 63691278
4-[propan-2-yl(propyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43269752
4-[butan-2-yl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 43273130
4-[2-methoxyethyl(propan-2-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 82938869
4-[butyl(cyclopropyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 61443340
2-[bis(2-hydroxyethyl)amino]-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 79877516
2-bromo-4-[butyl(2-hydroxyethyl)amino]benzenecarbothioamide
CID 107277482

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide (CID 61234313) is 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is NC(=S)c1ccc(N(CCO)CCO)cc1C(F)(F)F.
What is the InChIKey of 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is HEZIQZFPCIGSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-12(14,15)10-7-8(1-2-9(10)11(16)20)17(3-5-18)4-6-19/h1-2,7,18-19H,3-6H2,(H2,16,20).
What are the key properties of 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide?
4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 308.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxyethyl)amino]-2-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 61234313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).