4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine

C10H17N3O2S — CID 114804266

IUPAC4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine
SMILESCCCNS(=O)(=O)Nc1ccc(C)c(N)c1
InChIInChI=1S/C10H17N3O2S/c1-3-6-12-16(14,15)13-9-5-4-8(2)10(11)7-9/h4-5,7,12-13H,3,6,11H2,1-2H3
InChIKeyGWBBNUJKGLFGCD-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.23
Rot. Bonds5

About 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine

4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine (PubChem CID 114804266) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine
PubChem CID114804266
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine
SMILESCCCNS(=O)(=O)Nc1ccc(C)c(N)c1
InChIInChI=1S/C10H17N3O2S/c1-3-6-12-16(14,15)13-9-5-4-8(2)10(11)7-9/h4-5,7,12-13H,3,6,11H2,1-2H3
InChIKeyGWBBNUJKGLFGCD-UHFFFAOYSA-N
XLogP1.23
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-Diaminotoluene
CID 7261
2,6-Diaminotoluene
CID 13205
N,N-Dimethyl-N'-p-tolylsulphamide
CID 738302
1,3-Benzenediamine, ar-ethyl-ar-methyl-
CID 19869829
1,3-Benzenediamine, 4-methyl-, hydrochloride (1:2)
CID 71557
methylaminosulfotoluidide (IX)
CID 25044572
2,4,6-Triaminotoluene
CID 66605
N-(5-amino-2-methylphenyl)methanesulfonamide
CID 2774210
Mls002638339
CID 224941
Sulfamide, (4-methylphenyl)-(9CI)
CID 10313432
2-(Aminomethyl)aniline
CID 178096
(4-Ethylphenyl)sulfamic acid
CID 9547998

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine?
The IUPAC name of 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine (CID 114804266) is 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine?
The canonical SMILES for 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine is CCCNS(=O)(=O)Nc1ccc(C)c(N)c1.
What is the InChIKey of 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine?
The InChIKey is GWBBNUJKGLFGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-3-6-12-16(14,15)13-9-5-4-8(2)10(11)7-9/h4-5,7,12-13H,3,6,11H2,1-2H3.
What are the key properties of 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine?
4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine has a molecular weight of 243.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-(propylsulfamoyl)benzene-1,3-diamine is sourced from PubChem (CID 114804266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).