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

C13H18N2O3S — CID 111426579

IUPAC1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C13H18N2O3S/c1-3-7-15(8-9-16)13(17)14-11-5-4-6-12(10-11)19(2)18/h3-6,10,16H,1,7-9H2,2H3,(H,14,17)
InChIKeyYNHMATPIKATUGM-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.44
Rot. Bonds6

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

1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea (PubChem CID 111426579) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea
PubChem CID111426579
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea
SMILESC=CCN(CCO)C(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C13H18N2O3S/c1-3-7-15(8-9-16)13(17)14-11-5-4-6-12(10-11)19(2)18/h3-6,10,16H,1,7-9H2,2H3,(H,14,17)
InChIKeyYNHMATPIKATUGM-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.44
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

1-(2-hydroxyethyl)-3-phenyl-1-prop-2-enylurea
CID 111423629
3-(3-acetylphenyl)-1,1-bis(2-hydroxyethyl)urea
CID 61347604
3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111475913
4-[[2-hydroxyethyl(prop-2-enyl)carbamoyl]amino]-2-methoxybenzoic acid
CID 107209575
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)urea
CID 111426589
1-(2-hydroxyethyl)-1-prop-2-enyl-3-[4-(trifluoromethyl)phenyl]urea
CID 115633231
3-(2,3-dichlorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423861
3-(2-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111423625
1-(2-hydroxyethyl)-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-1-prop-2-enylurea
CID 111840807
1-(2-hydroxyethyl)-3-(2-propan-2-ylindazol-5-yl)-1-prop-2-enylurea
CID 111618107
3-(dimethylcarbamoylamino)-N,N-bis(prop-2-enyl)benzamide
CID 56794238
1-(2-hydroxyethyl)-3-[(3-methylphenyl)methyl]-1-prop-2-enylurea
CID 111424149

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea?
The IUPAC name of 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea (CID 111426579) is 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea.
What is the SMILES notation for 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea?
The canonical SMILES for 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea is C=CCN(CCO)C(=O)Nc1cccc(S(C)=O)c1.
What is the InChIKey of 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea?
The InChIKey is YNHMATPIKATUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-7-15(8-9-16)13(17)14-11-5-4-6-12(10-11)19(2)18/h3-6,10,16H,1,7-9H2,2H3,(H,14,17).
What are the key properties of 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea?
1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea has a molecular weight of 282.37 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3-(3-methylsulfinylphenyl)-1-prop-2-enylurea is sourced from PubChem (CID 111426579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).