1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea

C13H21N3O3S — CID 71914641

IUPAC1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea
SMILESCCCCNC(=O)Nc1cccc(S(=O)(=O)NC)c1C
InChIInChI=1S/C13H21N3O3S/c1-4-5-9-15-13(17)16-11-7-6-8-12(10(11)2)20(18,19)14-3/h6-8,14H,4-5,9H2,1-3H3,(H2,15,16,17)
InChIKeyXJPLXNXMTVJXOI-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.82
Rot. Bonds6

About 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea

1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea (PubChem CID 71914641) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea
PubChem CID71914641
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea
SMILESCCCCNC(=O)Nc1cccc(S(=O)(=O)NC)c1C
InChIInChI=1S/C13H21N3O3S/c1-4-5-9-15-13(17)16-11-7-6-8-12(10(11)2)20(18,19)14-3/h6-8,14H,4-5,9H2,1-3H3,(H2,15,16,17)
InChIKeyXJPLXNXMTVJXOI-UHFFFAOYSA-N
XLogP1.82
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylsulfonylphenyl)-3-pentylurea
CID 47033227
2-methyl-3-(methylamino)-N-[2-methyl-3-(methylsulfamoyl)phenyl]propanamide;hydrochloride
CID 119815897
4-amino-N-[2-methyl-3-(methylsulfamoyl)phenyl]butanamide
CID 119342097
1-(1-ethylpiperidin-4-yl)-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea
CID 75393640
1-butyl-3-(2-methyl-3-pyridinyl)urea
CID 115667861
3-amino-2-methyl-N-[2-methyl-3-(methylsulfamoyl)phenyl]butanamide;hydrochloride
CID 120502124
1-butyl-3-(3-chloro-2-hydroxyphenyl)urea
CID 174595887
1-butyl-3-(2-ethyl-6-methylphenyl)urea
CID 4278345
1-butyl-3-naphthalen-1-ylsulfonylurea
CID 125482961
1-butyl-3-(2,3-dimethyl-5-sulfamoylphenyl)urea
CID 60654305
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
1-butyl-3-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]urea
CID 43210707

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea?
The IUPAC name of 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea (CID 71914641) is 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea.
What is the SMILES notation for 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea?
The canonical SMILES for 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea is CCCCNC(=O)Nc1cccc(S(=O)(=O)NC)c1C.
What is the InChIKey of 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea?
The InChIKey is XJPLXNXMTVJXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-4-5-9-15-13(17)16-11-7-6-8-12(10(11)2)20(18,19)14-3/h6-8,14H,4-5,9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea?
1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea has a molecular weight of 299.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[2-methyl-3-(methylsulfamoyl)phenyl]urea is sourced from PubChem (CID 71914641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).