4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide

C15H24N2O2S — CID 61447928

IUPAC4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide
SMILESCCCCN(CCO)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H24N2O2S/c1-2-3-8-17(9-10-18)11-14(19)12-4-6-13(7-5-12)15(16)20/h4-7,14,18-19H,2-3,8-11H2,1H3,(H2,16,20)
InChIKeyFTEWSSRZLLYTOY-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.45
Rot. Bonds9

About 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide

4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide (PubChem CID 61447928) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide
PubChem CID61447928
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide
SMILESCCCCN(CCO)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C15H24N2O2S/c1-2-3-8-17(9-10-18)11-14(19)12-4-6-13(7-5-12)15(16)20/h4-7,14,18-19H,2-3,8-11H2,1H3,(H2,16,20)
InChIKeyFTEWSSRZLLYTOY-UHFFFAOYSA-N
XLogP1.45
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.45
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-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide
CID 43290538
(1R)-2-[butyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 95170921
4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 43290632
2-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 82215871
4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
CID 61429133
2-[[2-(4-aminophenyl)-2-hydroxyethyl]-butylamino]acetamide
CID 62265584
4-[1-hydroxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethyl]benzenecarbothioamide
CID 112659888
4-[1-hydroxy-2-[2-methoxyethyl(methyl)amino]ethyl]benzenecarbothioamide
CID 61427205
1-(6-amino-3-pyridinyl)-2-[2-hydroxyethyl(propyl)amino]ethanol
CID 143271688
2-[butyl(ethyl)amino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 63470564
2-(dibutylamino)-1-pyridin-3-ylethanol
CID 82216499
4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
CID 63207806

Frequently Asked Questions

What is the IUPAC name of 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide (CID 61447928) is 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide is CCCCN(CCO)CC(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide?
The InChIKey is FTEWSSRZLLYTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-2-3-8-17(9-10-18)11-14(19)12-4-6-13(7-5-12)15(16)20/h4-7,14,18-19H,2-3,8-11H2,1H3,(H2,16,20).
What are the key properties of 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide?
4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide has a molecular weight of 296.44 g/mol, XLogP of 1.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide is sourced from PubChem (CID 61447928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).