1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea

C14H22N2O2S — CID 111434483

IUPAC1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NCC(O)Cc1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-19-9-5-8-15-14(18)16-11-13(17)10-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,15,16,18)
InChIKeyIWXOFCNELWVXDG-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.64
Rot. Bonds8

About 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea

1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea (PubChem CID 111434483) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
PubChem CID111434483
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NCC(O)Cc1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-19-9-5-8-15-14(18)16-11-13(17)10-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,15,16,18)
InChIKeyIWXOFCNELWVXDG-UHFFFAOYSA-N
XLogP1.64
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.64
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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Related Compounds

1-(2-tert-butylsulfanylethyl)-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937097
1-(2-ethoxyethyl)-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937061
1-(2-ethylbutyl)-3-(2-hydroxy-3-phenylpropyl)urea
CID 111102261
1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111481712
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
N-[(2S)-2-hydroxy-3-phenylpropyl]acetamide
CID 95367778
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 110937015
3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
4-[[3-(3-fluorophenyl)-2-hydroxypropyl]carbamoylamino]butanoic acid
CID 122021939
1-(2-hydroxy-3-phenylpropyl)-3-phenylmethoxyurea
CID 110937017
1-[2-(2,4-difluorophenyl)ethyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 111118085
1-(2-hydroxy-3-phenylpropyl)-3-(1,2-oxazol-3-ylmethyl)urea
CID 111603989

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea (CID 111434483) is 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)NCC(O)Cc1ccccc1.
What is the InChIKey of 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea?
The InChIKey is IWXOFCNELWVXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-19-9-5-8-15-14(18)16-11-13(17)10-12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,15,16,18).
What are the key properties of 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea?
1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea has a molecular weight of 282.41 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111434483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).