1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea

C13H20N2O2S — CID 110892414

IUPAC1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
SMILESCCC(CO)NC(=O)NCCSc1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-2-11(10-16)15-13(17)14-8-9-18-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3,(H2,14,15,17)
InChIKeyRULVDFKZQVNDAG-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.85
Rot. Bonds7

About 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea

1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea (PubChem CID 110892414) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea.

Molecular Properties

Compound Name1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
PubChem CID110892414
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
SMILESCCC(CO)NC(=O)NCCSc1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-2-11(10-16)15-13(17)14-8-9-18-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3,(H2,14,15,17)
InChIKeyRULVDFKZQVNDAG-UHFFFAOYSA-N
XLogP1.85
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-hydroxybutan-2-yl)-3-phenylsulfanylpropanamide
CID 43390276
1-(1-hydroxybutan-2-yl)-3-(2-phenoxyethyl)urea
CID 75816995
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
CID 110005811
2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
CID 79211602
1-[(2S)-1-hydroxybutan-2-yl]-3-propylurea
CID 104981803
2,2-difluoro-N-(2-phenylsulfanylethyl)acetamide
CID 103603525
1-[3-(2-chlorophenoxy)propyl]-3-(1-hydroxybutan-2-yl)urea
CID 108883517
1-(1-hydroxybutan-2-yl)-3-(2-naphthalen-1-ylethyl)urea
CID 110892453
N-(1,3-dihydroxypropan-2-yl)-3-phenylsulfanylpropanamide
CID 65315150
N-(1-hydroxy-4-methylpentan-2-yl)-3-phenylsulfanylpropanamide
CID 61246212
(2R)-2-naphthalen-1-yloxy-N-(2-phenylsulfanylethyl)butanamide
CID 92681954
4-phenylsulfanyl-2-(propylamino)butan-1-ol
CID 64821081

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea?
The IUPAC name of 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea (CID 110892414) is 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea.
What is the SMILES notation for 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea?
The canonical SMILES for 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea is CCC(CO)NC(=O)NCCSc1ccccc1.
What is the InChIKey of 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea?
The InChIKey is RULVDFKZQVNDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-2-11(10-16)15-13(17)14-8-9-18-12-6-4-3-5-7-12/h3-7,11,16H,2,8-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea?
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea has a molecular weight of 268.38 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea is sourced from PubChem (CID 110892414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).