aminourea;4-methylbenzenesulfonamide

C8H14N4O3S — CID 174801132

IUPACaminourea;4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1.NNC(N)=O
InChIInChI=1S/C7H9NO2S.CH5N3O/c1-6-2-4-7(5-3-6)11(8,9)10;2-1(5)4-3/h2-5H,1H3,(H2,8,9,10);3H2,(H3,2,4,5)
InChIKeyABYFWMYTGBHSRJ-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.83
Rot. Bonds1

About aminourea;4-methylbenzenesulfonamide

aminourea;4-methylbenzenesulfonamide (PubChem CID 174801132) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is aminourea;4-methylbenzenesulfonamide.

Molecular Properties

Compound Nameaminourea;4-methylbenzenesulfonamide
PubChem CID174801132
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Nameaminourea;4-methylbenzenesulfonamide
SMILESCc1ccc(S(N)(=O)=O)cc1.NNC(N)=O
InChIInChI=1S/C7H9NO2S.CH5N3O/c1-6-2-4-7(5-3-6)11(8,9)10;2-1(5)4-3/h2-5H,1H3,(H2,8,9,10);3H2,(H3,2,4,5)
InChIKeyABYFWMYTGBHSRJ-UHFFFAOYSA-N
XLogP-0.83
TPSA141.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
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

bis(4-methylbenzenesulfonamide);selane
CID 173300479
methane;4-methylbenzenesulfonamide
CID 66673954
(4-methylphenyl)sulfonylurea;urea
CID 160676948
acetonitrile;4-methylbenzenesulfonamide
CID 67578872
(2S)-2-[(4-sulfamoylphenyl)sulfonylamino]propanamide
CID 94501214
4-methylbenzenesulfonohydrazide
CID 15303
methanol;4-methylbenzenesulfonamide;4-oxobutanamide
CID 143044654
N-[bis(4-methylphenyl)methyl]-4-sulfamoylbenzamide
CID 21130775
4-[2-(4-methylphenyl)phenyl]benzenesulfonamide
CID 23451018
1-amino-3-(4-methylphenyl)sulfonylthiourea
CID 91622634
2-(4-methylphenyl)sulfonyl-N-(4-sulfamoylphenyl)propanamide
CID 162395521
acetamide;4-aminobenzenesulfonamide
CID 175093651

Frequently Asked Questions

What is the IUPAC name of aminourea;4-methylbenzenesulfonamide?
The IUPAC name of aminourea;4-methylbenzenesulfonamide (CID 174801132) is aminourea;4-methylbenzenesulfonamide.
What is the SMILES notation for aminourea;4-methylbenzenesulfonamide?
The canonical SMILES for aminourea;4-methylbenzenesulfonamide is Cc1ccc(S(N)(=O)=O)cc1.NNC(N)=O.
What is the InChIKey of aminourea;4-methylbenzenesulfonamide?
The InChIKey is ABYFWMYTGBHSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S.CH5N3O/c1-6-2-4-7(5-3-6)11(8,9)10;2-1(5)4-3/h2-5H,1H3,(H2,8,9,10);3H2,(H3,2,4,5).
What are the key properties of aminourea;4-methylbenzenesulfonamide?
aminourea;4-methylbenzenesulfonamide has a molecular weight of 246.29 g/mol, XLogP of -0.83, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aminourea;4-methylbenzenesulfonamide is sourced from PubChem (CID 174801132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).