1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea

C10H15N3O3S — CID 115192674

IUPAC1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
SMILESCCS(=O)(=O)c1ccc(CNC(=O)NN)cc1
InChIInChI=1S/C10H15N3O3S/c1-2-17(15,16)9-5-3-8(4-6-9)7-12-10(14)13-11/h3-6H,2,7,11H2,1H3,(H2,12,13,14)
InChIKeyJBHOUCNPNBXABI-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.15
Rot. Bonds4

About 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea

1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea (PubChem CID 115192674) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
PubChem CID115192674
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea
SMILESCCS(=O)(=O)c1ccc(CNC(=O)NN)cc1
InChIInChI=1S/C10H15N3O3S/c1-2-17(15,16)9-5-3-8(4-6-9)7-12-10(14)13-11/h3-6H,2,7,11H2,1H3,(H2,12,13,14)
InChIKeyJBHOUCNPNBXABI-UHFFFAOYSA-N
XLogP0.15
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-ethylsulfonylphenyl)methyl]-3-propylurea
CID 110775349
1-[(4-ethylsulfonylphenyl)methyl]-3-propan-2-ylurea
CID 110775350
N-[(4-ethylsulfonylphenyl)methyl]carbamoyl chloride
CID 115194677
N-[(4-ethylsulfonylphenyl)methyl]-2-oxopropanamide
CID 115175667
1-[(4-ethylsulfonylphenyl)methyl]-3-(3-iodophenyl)urea
CID 166202270
1-ethyl-3-[(4-sulfamoylphenyl)methyl]urea
CID 24685233
1-amino-3-[(4-chlorophenyl)methyl]urea
CID 43163863
benzyl N-[(4-ethylsulfonylphenyl)methyl]carbamate
CID 110784595
1-(4-ethylsulfonylphenyl)cyclopropane-1-carbohydrazide
CID 116844192
CID 90968513
CID 90968513
1-[(4-ethylsulfonylphenyl)methylamino]ethanol
CID 175910689
N-[(4-ethylsulfonylphenyl)methyl]pyridine-2-carboxamide
CID 110794533

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea (CID 115192674) is 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea is CCS(=O)(=O)c1ccc(CNC(=O)NN)cc1.
What is the InChIKey of 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea?
The InChIKey is JBHOUCNPNBXABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-2-17(15,16)9-5-3-8(4-6-9)7-12-10(14)13-11/h3-6H,2,7,11H2,1H3,(H2,12,13,14).
What are the key properties of 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea?
1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea has a molecular weight of 257.31 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-ethylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 115192674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).