1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea

C16H19N3O3S — CID 54379508

IUPAC1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1ccc(S(=O)c2ccccc2)cc1N
InChIInChI=1S/C16H19N3O3S/c1-22-10-9-18-16(20)19-15-8-7-13(11-14(15)17)23(21)12-5-3-2-4-6-12/h2-8,11H,9-10,17H2,1H3,(H2,18,19,20)
InChIKeyUYYDHHBBQDLRRF-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.20
Rot. Bonds6

About 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea

1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea (PubChem CID 54379508) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea.

Molecular Properties

Compound Name1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea
PubChem CID54379508
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea
SMILESCOCCNC(=O)Nc1ccc(S(=O)c2ccccc2)cc1N
InChIInChI=1S/C16H19N3O3S/c1-22-10-9-18-16(20)19-15-8-7-13(11-14(15)17)23(21)12-5-3-2-4-6-12/h2-8,11H,9-10,17H2,1H3,(H2,18,19,20)
InChIKeyUYYDHHBBQDLRRF-UHFFFAOYSA-N
XLogP2.20
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-amino-2-fluorophenyl)-3-(2-methoxyethyl)urea
CID 118069861
1-(4-hydroxy-2-methylphenyl)-3-(2-methoxyethyl)urea
CID 108890504
1-(2,4-dimethylphenyl)-3-(2-methoxyethyl)urea
CID 5054028
1-(2-ethoxyphenyl)-3-(2-methoxyethyl)urea
CID 47032357
1-(2-amino-4-methoxyphenyl)-3-propylurea
CID 28785607
2-[2-amino-4-(benzenesulfinyl)phenyl]-N-phenylacetamide
CID 54355514
1-(2-methoxyethyl)-3-(2-methoxy-3-pyridinyl)urea
CID 47223034
4-(2-methoxyethylcarbamoylamino)-N-phenylbenzamide
CID 52793053
1-(2-methoxyethyl)-3-[2-(2-methylphenoxy)phenyl]urea
CID 110426455
3-amino-N-(2-methoxyethyl)-4-(4-phenylbutan-2-ylamino)benzamide
CID 133167178
1-(2-methoxyethyl)-3-[4-methoxy-2-(trifluoromethyl)phenyl]urea
CID 47223994
3-amino-4-(2-methoxyanilino)-N-(2-methoxyethyl)benzamide
CID 100629126

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea?
The IUPAC name of 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea (CID 54379508) is 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea.
What is the SMILES notation for 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea?
The canonical SMILES for 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea is COCCNC(=O)Nc1ccc(S(=O)c2ccccc2)cc1N.
What is the InChIKey of 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea?
The InChIKey is UYYDHHBBQDLRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-22-10-9-18-16(20)19-15-8-7-13(11-14(15)17)23(21)12-5-3-2-4-6-12/h2-8,11H,9-10,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea?
1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea has a molecular weight of 333.41 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(benzenesulfinyl)phenyl]-3-(2-methoxyethyl)urea is sourced from PubChem (CID 54379508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).