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

C14H22N2O2S — CID 111481712

IUPAC1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NCCC(O)c1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-19-11-5-9-15-14(18)16-10-8-13(17)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,15,16,18)
InChIKeyGBNNLSJJCPYGCR-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.16
Rot. Bonds8

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

1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea (PubChem CID 111481712) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
PubChem CID111481712
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
SMILESCSCCCNC(=O)NCCC(O)c1ccccc1
InChIInChI=1S/C14H22N2O2S/c1-19-11-5-9-15-14(18)16-10-8-13(17)12-6-3-2-4-7-12/h2-4,6-7,13,17H,5,8-11H2,1H3,(H2,15,16,18)
InChIKeyGBNNLSJJCPYGCR-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
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

3-(3-methylsulfanylpropylcarbamoylamino)-3-phenylpropanoic acid
CID 63960087
1-(2-ethylbutyl)-3-(3-hydroxy-3-phenylpropyl)urea
CID 111480824
1-(2-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea
CID 111434483
N-(3-hydroxy-3-phenylpropyl)acetamide
CID 67579721
2-amino-N-(3-methylsulfanylpropyl)-2-phenylacetamide
CID 63960595
1-(3-hydroxy-3-phenylpropyl)-3-pent-3-enylurea
CID 111481680
1-(3-hydroxy-3-phenylpropyl)-3-[2-(4-methylphenyl)ethyl]urea
CID 111506398
methyl N-[(3R)-3-hydroxy-3-phenylpropyl]carbamate
CID 58297917
1-[(1-ethylcyclopropyl)methyl]-3-(3-hydroxy-3-phenylpropyl)urea
CID 111833776
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828
1-[(4-fluorophenyl)methyl]-3-[(3R)-3-hydroxy-3-phenylpropyl]urea
CID 97038671
1-[(1-ethylcyclobutyl)methyl]-3-(3-hydroxy-3-phenylpropyl)urea
CID 111969619

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea?
The IUPAC name of 1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea (CID 111481712) is 1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea.
What is the SMILES notation for 1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea?
The canonical SMILES for 1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea is CSCCCNC(=O)NCCC(O)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea?
The InChIKey is GBNNLSJJCPYGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-19-11-5-9-15-14(18)16-10-8-13(17)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-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea?
1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea has a molecular weight of 282.41 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-phenylpropyl)-3-(3-methylsulfanylpropyl)urea is sourced from PubChem (CID 111481712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).