1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine

C14H25N7O3S — CID 176531808

IUPAC1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.[H]/N=C(\N)N/C(N)=N/[H]
InChIInChI=1S/C12H18N2O3S.C2H7N5/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;3-1(4)7-2(5)6/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);(H7,3,4,5,6,7)
InChIKeyKUYHMKDOBNMJQC-UHFFFAOYSA-N
MW371.47 g/mol
LogP0.15
Rot. Bonds5

About 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine

1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine (PubChem CID 176531808) has the molecular formula C14H25N7O3S and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine.

Molecular Properties

Compound Name1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
PubChem CID176531808
Molecular FormulaC14H25N7O3S
Molecular Weight371.47 g/mol
Exact Mass371.17
IUPAC Name1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.[H]/N=C(\N)N/C(N)=N/[H]
InChIInChI=1S/C12H18N2O3S.C2H7N5/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;3-1(4)7-2(5)6/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);(H7,3,4,5,6,7)
InChIKeyKUYHMKDOBNMJQC-UHFFFAOYSA-N
XLogP0.15
TPSA187.04 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.47
LogP ≤ 50.15
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
1-(4-methylphenyl)sulfonyl-3-tetradecylurea
CID 21459633
1-(azepan-1-yl)-3-(4-methylphenyl)sulfonylurea;1-butyl-3-(4-methylphenyl)sulfonylurea
CID 66869930
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
1-(4-aminophenyl)sulfonyl-3-pentylurea
CID 40714265
1-(benzenesulfonyl)-3-pentylurea
CID 70503180
1-(4-chlorophenyl)sulfonyl-3-hexylurea
CID 119056344
1-(4-amino-3-bromophenyl)sulfonyl-3-butylurea
CID 116645809
1-butyl-3-[(4-methylphenyl)sulfonylmethyl]urea
CID 102138486
N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 3391423
(2R,3S)-N-[4-(butylcarbamoylsulfamoyl)phenyl]-2-(carbamoylamino)-3-methylpentanamide
CID 41144251
1-(4-aminophenyl)sulfonyl-3-propylurea
CID 71447062

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine?
The IUPAC name of 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine (CID 176531808) is 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine.
What is the SMILES notation for 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine?
The canonical SMILES for 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine is CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1.[H]/N=C(\N)N/C(N)=N/[H].
What is the InChIKey of 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine?
The InChIKey is KUYHMKDOBNMJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S.C2H7N5/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11;3-1(4)7-2(5)6/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15);(H7,3,4,5,6,7).
What are the key properties of 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine?
1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine has a molecular weight of 371.47 g/mol, XLogP of 0.15, 5 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(4-methylphenyl)sulfonylurea;1-carbamimidoylguanidine is sourced from PubChem (CID 176531808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).