1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea

C16H18N2O2S — CID 108886327

IUPAC1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
SMILESCOc1ccc(C(C)NC(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C16H18N2O2S/c1-11(12-7-9-13(20-2)10-8-12)17-16(19)18-14-5-3-4-6-15(14)21/h3-11,21H,1-2H3,(H2,17,18,19)
InChIKeyDSPHPDFBWVXVGB-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.87
Rot. Bonds4

About 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea

1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea (PubChem CID 108886327) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
PubChem CID108886327
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea
SMILESCOc1ccc(C(C)NC(=O)Nc2ccccc2S)cc1
InChIInChI=1S/C16H18N2O2S/c1-11(12-7-9-13(20-2)10-8-12)17-16(19)18-14-5-3-4-6-15(14)21/h3-11,21H,1-2H3,(H2,17,18,19)
InChIKeyDSPHPDFBWVXVGB-UHFFFAOYSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.87
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-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
1-(4-methoxyphenyl)-3-(2-sulfanylphenyl)urea
CID 108886286
1-(2,5-dimethoxyphenyl)-3-[(1S)-1-phenylethyl]urea
CID 40636303
1-(2,5-dimethoxyphenyl)-3-[(1R)-1-phenylethyl]urea
CID 40636304
1-(3,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108869400
1-[1-(4-methoxyphenyl)ethyl]-3-thiophen-2-ylurea
CID 108889141
1-(4-chloro-2-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]urea
CID 29039114
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2-diphenylacetamide
CID 949191
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide
CID 81368855
1-(3,5-dimethoxyphenyl)-3-(1-phenylethyl)urea
CID 108869391
1-[1-(4-methoxyphenyl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19675841
1-(methoxymethyl)-3-[1-(4-methoxyphenyl)ethyl]urea
CID 108893562

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea?
The IUPAC name of 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea (CID 108886327) is 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea.
What is the SMILES notation for 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea?
The canonical SMILES for 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea is COc1ccc(C(C)NC(=O)Nc2ccccc2S)cc1.
What is the InChIKey of 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea?
The InChIKey is DSPHPDFBWVXVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(12-7-9-13(20-2)10-8-12)17-16(19)18-14-5-3-4-6-15(14)21/h3-11,21H,1-2H3,(H2,17,18,19).
What are the key properties of 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea?
1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea has a molecular weight of 302.40 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methoxyphenyl)ethyl]-3-(2-sulfanylphenyl)urea is sourced from PubChem (CID 108886327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).