1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea

C13H20N2O3S — CID 102138486

IUPAC1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
SMILESCCCCNC(=O)NCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O3S/c1-3-4-9-14-13(16)15-10-19(17,18)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16)
InChIKeyBLYRHHUVOOXLME-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.83
Rot. Bonds6

About 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea

1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea (PubChem CID 102138486) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea.

Molecular Properties

Compound Name1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
PubChem CID102138486
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
SMILESCCCCNC(=O)NCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H20N2O3S/c1-3-4-9-14-13(16)15-10-19(17,18)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16)
InChIKeyBLYRHHUVOOXLME-UHFFFAOYSA-N
XLogP1.83
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
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CID 17309477
2-(4-methylphenyl)sulfonyl-N-propylacetamide
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1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
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CID 15864848
N-[(4-methylphenyl)sulfonylmethyl]hydroxylamine
CID 71371695
1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
CID 176531808
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-butyl-3-[[1-(4-methylphenyl)cyclopropyl]methyl]urea
CID 113213956
3-butyl-1-methoxy-1-(4-methylphenyl)sulfonylurea
CID 18368785

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea?
The IUPAC name of 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea (CID 102138486) is 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea.
What is the SMILES notation for 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea?
The canonical SMILES for 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea is CCCCNC(=O)NCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea?
The InChIKey is BLYRHHUVOOXLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-3-4-9-14-13(16)15-10-19(17,18)12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea?
1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea has a molecular weight of 284.38 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea is sourced from PubChem (CID 102138486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).