4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide

C14H22N2OS — CID 43290632

IUPAC4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide
SMILESCCCN(CC)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2OS/c1-3-9-16(4-2)10-13(17)11-5-7-12(8-6-11)14(15)18/h5-8,13,17H,3-4,9-10H2,1-2H3,(H2,15,18)
InChIKeyKZQQIIQGZVHMQT-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.09
Rot. Bonds7

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

4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide (PubChem CID 43290632) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide
PubChem CID43290632
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide
SMILESCCCN(CC)CC(O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2OS/c1-3-9-16(4-2)10-13(17)11-5-7-12(8-6-11)14(15)18/h5-8,13,17H,3-4,9-10H2,1-2H3,(H2,15,18)
InChIKeyKZQQIIQGZVHMQT-UHFFFAOYSA-N
XLogP2.09
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.09
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-(dibutylamino)-1-hydroxyethyl]benzenecarbothioamide
CID 43290538
4-[2-[butyl(2-hydroxyethyl)amino]-1-hydroxyethyl]benzenecarbothioamide
CID 61447928
4-[1-hydroxy-2-[methyl(3-methylbutyl)amino]ethyl]benzenecarbothioamide
CID 61429133
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-[ethyl(2-hydroxyethyl)amino]-1-(4-fluorophenyl)ethanol
CID 82215871
4-[2-[ethyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290637
2-(dipropylamino)-1-(4-phenylphenyl)ethanol
CID 82215884
4-[3-[ethyl(2-methoxyethyl)amino]-2-hydroxypropoxy]benzenecarbothioamide
CID 61448339
4-[1-hydroxy-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethyl]benzenecarbothioamide
CID 63207806
3-[ethyl(propyl)amino]-1-(4-fluorophenyl)propan-1-ol
CID 55099258
1-[4-(aminomethyl)phenyl]-2-[ethyl(2-methylpropyl)amino]ethanol
CID 43273373

Frequently Asked Questions

What is the IUPAC name of 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide (CID 43290632) is 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide is CCCN(CC)CC(O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide?
The InChIKey is KZQQIIQGZVHMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-3-9-16(4-2)10-13(17)11-5-7-12(8-6-11)14(15)18/h5-8,13,17H,3-4,9-10H2,1-2H3,(H2,15,18).
What are the key properties of 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide?
4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[ethyl(propyl)amino]-1-hydroxyethyl]benzenecarbothioamide is sourced from PubChem (CID 43290632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).