2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide

C12H19N3O2S — CID 113493375

IUPAC2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide
SMILESCC(CCS(C)=O)NC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H19N3O2S/c1-8(5-6-18(2)17)15-12(16)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3,(H,15,16)
InChIKeyMCNMAZSPFSZFMU-UHFFFAOYSA-N
MW269.37 g/mol
LogP0.74
Rot. Bonds5

About 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide

2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide (PubChem CID 113493375) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide.

Molecular Properties

Compound Name2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide
PubChem CID113493375
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide
SMILESCC(CCS(C)=O)NC(=O)c1ccc(N)cc1N
InChIInChI=1S/C12H19N3O2S/c1-8(5-6-18(2)17)15-12(16)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3,(H,15,16)
InChIKeyMCNMAZSPFSZFMU-UHFFFAOYSA-N
XLogP0.74
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 107121447
3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493365
2,4-diamino-N-[1-(2-methylphenyl)propan-2-yl]benzamide
CID 61104126
5-bromo-2-hydroxy-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 103722599
5-chloro-2-hydroxy-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113248423
2-amino-5-chloro-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
CID 114924604
2-amino-3-fluoro-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
CID 105387484
2,4-diamino-N-(1-thiophen-3-ylpropan-2-yl)benzamide
CID 61471843
2,4-diamino-N-(3-methylbutyl)benzamide
CID 61092536
2,4-diamino-N-(1-pyrazol-1-ylpropan-2-yl)benzamide
CID 61459775
2,4-diamino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347919
2-bromo-N-(4-methylsulfinylbutan-2-yl)furan-3-carboxamide
CID 106854364

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide?
The IUPAC name of 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide (CID 113493375) is 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide.
What is the SMILES notation for 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide?
The canonical SMILES for 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide is CC(CCS(C)=O)NC(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide?
The InChIKey is MCNMAZSPFSZFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8(5-6-18(2)17)15-12(16)10-4-3-9(13)7-11(10)14/h3-4,7-8H,5-6,13-14H2,1-2H3,(H,15,16).
What are the key properties of 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide?
2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide has a molecular weight of 269.37 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide is sourced from PubChem (CID 113493375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).