1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea

C13H20N2O2S — CID 111508832

IUPAC1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea
SMILESCC(CNC(=O)NCCCO)Sc1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-11(18-12-6-3-2-4-7-12)10-15-13(17)14-8-5-9-16/h2-4,6-7,11,16H,5,8-10H2,1H3,(H2,14,15,17)
InChIKeyYQWIHTZQJQNRDT-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.85
Rot. Bonds7

About 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea

1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea (PubChem CID 111508832) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea
PubChem CID111508832
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea
SMILESCC(CNC(=O)NCCCO)Sc1ccccc1
InChIInChI=1S/C13H20N2O2S/c1-11(18-12-6-3-2-4-7-12)10-15-13(17)14-8-5-9-16/h2-4,6-7,11,16H,5,8-10H2,1H3,(H2,14,15,17)
InChIKeyYQWIHTZQJQNRDT-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea (CID 111508832) is 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea is CC(CNC(=O)NCCCO)Sc1ccccc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea?
The InChIKey is YQWIHTZQJQNRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-11(18-12-6-3-2-4-7-12)10-15-13(17)14-8-5-9-16/h2-4,6-7,11,16H,5,8-10H2,1H3,(H2,14,15,17).
What are the key properties of 1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea?
1-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)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-(3-hydroxypropyl)-3-(2-phenylsulfanylpropyl)urea is sourced from PubChem (CID 111508832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).