1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea

C11H17N3O3S2 — CID 116645937

IUPAC1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)CCSc1cccc(N)c1
InChIInChI=1S/C11H17N3O3S2/c1-2-13-11(15)14-19(16,17)7-6-18-10-5-3-4-9(12)8-10/h3-5,8H,2,6-7,12H2,1H3,(H2,13,14,15)
InChIKeyBSHBEHAUIDLAST-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.01
Rot. Bonds6

About 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea

1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea (PubChem CID 116645937) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea.

Molecular Properties

Compound Name1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea
PubChem CID116645937
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea
SMILESCCNC(=O)NS(=O)(=O)CCSc1cccc(N)c1
InChIInChI=1S/C11H17N3O3S2/c1-2-13-11(15)14-19(16,17)7-6-18-10-5-3-4-9(12)8-10/h3-5,8H,2,6-7,12H2,1H3,(H2,13,14,15)
InChIKeyBSHBEHAUIDLAST-UHFFFAOYSA-N
XLogP1.01
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Carbutamide
CID 9564
4-Amino-N-[(2-sulfanylethyl)carbamoyl]benzenesulfonamide
CID 24856357
1-Butan-2-yl-3-(3-sulfamoylphenyl)urea
CID 47186002
1-Methyl-3-(3-methylsulfonylphenyl)-1-(2-thiophen-2-ylethyl)urea
CID 71992741
Urea, (3-(methylsulfonyl)phenyl)-
CID 94697
2-(4-aminophenyl)sulfonyl-N-(2-methylsulfanylethyl)acetamide
CID 285186
N1-(3-Aminophenylsulfonyl)-N2-butylurea
CID 9881923
2-(4-aminophenyl)sulfonyl-N-propyl-acetamide
CID 285188
Sulfanilylbutylharnstoff
CID 54051264
1-[3-(Difluoromethylsulfonyl)phenyl]-3-propan-2-ylurea
CID 56824203
1-(4-Fluoro-3-methylsulfonylphenyl)-3-methylurea
CID 59496902
2-(4-aminophenyl)sulfonyl-N-ethylacetamide
CID 285178

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea?
The IUPAC name of 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea (CID 116645937) is 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea.
What is the SMILES notation for 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea?
The canonical SMILES for 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea is CCNC(=O)NS(=O)(=O)CCSc1cccc(N)c1.
What is the InChIKey of 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea?
The InChIKey is BSHBEHAUIDLAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-2-13-11(15)14-19(16,17)7-6-18-10-5-3-4-9(12)8-10/h3-5,8H,2,6-7,12H2,1H3,(H2,13,14,15).
What are the key properties of 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea?
1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea has a molecular weight of 303.41 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminophenyl)sulfanylethylsulfonyl]-3-ethylurea is sourced from PubChem (CID 116645937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).