1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea

C16H18N2O2S — CID 108886567

IUPAC1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
SMILESCOc1cccc(CCNC(=O)Nc2ccccc2S)c1
InChIInChI=1S/C16H18N2O2S/c1-20-13-6-4-5-12(11-13)9-10-17-16(19)18-14-7-2-3-8-15(14)21/h2-8,11,21H,9-10H2,1H3,(H2,17,18,19)
InChIKeyGDXPQOICCWAFRG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.35
Rot. Bonds5

About 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea

1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea (PubChem CID 108886567) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
PubChem CID108886567
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
SMILESCOc1cccc(CCNC(=O)Nc2ccccc2S)c1
InChIInChI=1S/C16H18N2O2S/c1-20-13-6-4-5-12(11-13)9-10-17-16(19)18-14-7-2-3-8-15(14)21/h2-8,11,21H,9-10H2,1H3,(H2,17,18,19)
InChIKeyGDXPQOICCWAFRG-UHFFFAOYSA-N
XLogP3.35
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dimethoxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 23880823
N-[2-(3-methoxyphenyl)ethyl]-N'-[2-(trifluoromethyl)phenyl]oxamide
CID 45000453
1-(5-chloro-2-hydroxyphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108900950
1-(2-amino-5-methylphenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108901077
1-(2,6-difluorophenyl)-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108900965
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[2-(3-methoxyphenyl)ethyl]urea
CID 108901052
butyl 2-[2-(3-methoxyphenyl)ethylcarbamoylamino]benzoate
CID 3250064
1-[2-(3-methoxyphenyl)ethyl]-3-pyridin-2-ylurea
CID 47248692
2-chloro-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 103881563
2-bromo-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 107906044
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 111536720
2-chloro-N-[2-(3-methoxyphenyl)ethyl]-2-phenylacetamide
CID 107851262

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea (CID 108886567) is 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea is COc1cccc(CCNC(=O)Nc2ccccc2S)c1.
What is the InChIKey of 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea?
The InChIKey is GDXPQOICCWAFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-20-13-6-4-5-12(11-13)9-10-17-16(19)18-14-7-2-3-8-15(14)21/h2-8,11,21H,9-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea?
1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea has a molecular weight of 302.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).