1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea

C15H23N3O4S — CID 2997737

IUPAC1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)Nc1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C15H23N3O4S/c1-5-6-9-18(23(4,21)22)15(20)17-14(19)16-13-10-11(2)7-8-12(13)3/h7-8,10H,5-6,9H2,1-4H3,(H2,16,17,19,20)
InChIKeyAYFSJZCOIJATIE-UHFFFAOYSA-N
MW341.43 g/mol
LogP2.61
Rot. Bonds5

About 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea

1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea (PubChem CID 2997737) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea
PubChem CID2997737
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea
SMILESCCCCN(C(=O)NC(=O)Nc1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C15H23N3O4S/c1-5-6-9-18(23(4,21)22)15(20)17-14(19)16-13-10-11(2)7-8-12(13)3/h7-8,10H,5-6,9H2,1-4H3,(H2,16,17,19,20)
InChIKeyAYFSJZCOIJATIE-UHFFFAOYSA-N
XLogP2.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea?
The IUPAC name of 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea (CID 2997737) is 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea.
What is the SMILES notation for 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea?
The canonical SMILES for 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea is CCCCN(C(=O)NC(=O)Nc1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea?
The InChIKey is AYFSJZCOIJATIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4S/c1-5-6-9-18(23(4,21)22)15(20)17-14(19)16-13-10-11(2)7-8-12(13)3/h7-8,10H,5-6,9H2,1-4H3,(H2,16,17,19,20).
What are the key properties of 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea?
1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea has a molecular weight of 341.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(2,5-dimethylphenyl)carbamoyl]-1-methylsulfonylurea is sourced from PubChem (CID 2997737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).