3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea

C13H24N2O2S — CID 111509144

IUPAC3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC1CCC(SCC)C1
InChIInChI=1S/C13H24N2O2S/c1-3-7-15(8-9-16)13(17)14-11-5-6-12(10-11)18-4-2/h3,11-12,16H,1,4-10H2,2H3,(H,14,17)
InChIKeyHYQZDDOOOYXNLZ-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.85
Rot. Bonds7

About 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea

3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (PubChem CID 111509144) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
PubChem CID111509144
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)NC1CCC(SCC)C1
InChIInChI=1S/C13H24N2O2S/c1-3-7-15(8-9-16)13(17)14-11-5-6-12(10-11)18-4-2/h3,11-12,16H,1,4-10H2,2H3,(H,14,17)
InChIKeyHYQZDDOOOYXNLZ-UHFFFAOYSA-N
XLogP1.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyl-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 115642253
3-(3-ethylsulfinylcyclohexyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111841052
1-ethyl-3-(3-ethylsulfanylcyclopentyl)-1-methylurea
CID 103715144
cis-(1R,3S)-3-[[ethyl(prop-2-enyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 106319921
3-[(1R,2S)-2-cyclohexylcyclopropyl]-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 97019741
3-[[ethyl(2-hydroxyethyl)carbamoyl]amino]cyclopentane-1-carboxylic acid
CID 66032028
3-[(1S,3R)-3-ethylsulfanylcyclopentyl]-1-[(4-hydroxyphenyl)methyl]-1-methylurea
CID 97029971
1-(2-hydroxyethyl)-3-(2-propan-2-ylcyclohexyl)-1-prop-2-enylurea
CID 111424305
2-amino-N-(3-ethylsulfanylcyclopentyl)propanamide
CID 103797921
3-cyclopentyl-1,1-bis(prop-2-enyl)urea
CID 108902716
N-(3-ethylsulfanylcyclopentyl)-4-oxopentanamide
CID 103713860
1-(2-hydroxyethyl)-1-[(4-methylphenyl)methyl]-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
CID 97350329

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The IUPAC name of 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea (CID 111509144) is 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea.
What is the SMILES notation for 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The canonical SMILES for 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)NC1CCC(SCC)C1.
What is the InChIKey of 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
The InChIKey is HYQZDDOOOYXNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-3-7-15(8-9-16)13(17)14-11-5-6-12(10-11)18-4-2/h3,11-12,16H,1,4-10H2,2H3,(H,14,17).
What are the key properties of 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea?
3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea has a molecular weight of 272.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfanylcyclopentyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea is sourced from PubChem (CID 111509144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).