4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide

C17H28N2OS — CID 43290538

IUPAC4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide
SMILESCCCCN(CCCC)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C17H28N2OS/c1-3-5-11-19(12-6-4-2)13-16(20)14-7-9-15(10-8-14)17(18)21/h7-10,16,20H,3-6,11-13H2,1-2H3,(H2,18,21)
InChIKeyXVXKVLLXWWZKKA-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.26
Rot. Bonds10

About 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide

4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide (PubChem CID 43290538) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide
PubChem CID43290538
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide
SMILESCCCCN(CCCC)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C17H28N2OS/c1-3-5-11-19(12-6-4-2)13-16(20)14-7-9-15(10-8-14)17(18)21/h7-10,16,20H,3-6,11-13H2,1-2H3,(H2,18,21)
InChIKeyXVXKVLLXWWZKKA-UHFFFAOYSA-N
XLogP3.26
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.26
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-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 61447928
4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 43290632
(1R)-2-[butyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 95170921
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
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
N-[4-[2-[ethyl(heptyl)amino]-1-hydroxyethyl]phenyl]ethanesulfonamide
CID 70412176
2-(dipropylamino)-1-(4-phenylphenyl)ethanol
CID 82215884

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide (CID 43290538) is 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide is CCCCN(CCCC)CC(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide?
The InChIKey is XVXKVLLXWWZKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-3-5-11-19(12-6-4-2)13-16(20)14-7-9-15(10-8-14)17(18)21/h7-10,16,20H,3-6,11-13H2,1-2H3,(H2,18,21).
What are the key properties of 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide?
4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide has a molecular weight of 308.49 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide is sourced from PubChem (CID 43290538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).