4-amino-2-(4-methylsulfanylbutylamino)benzamide

C12H19N3OS — CID 113487250

IUPAC4-amino-2-(4-methylsulfanylbutylamino)benzamide
SMILESCSCCCCNc1cc(N)ccc1C(N)=O
InChIInChI=1S/C12H19N3OS/c1-17-7-3-2-6-15-11-8-9(13)4-5-10(11)12(14)16/h4-5,8,15H,2-3,6-7,13H2,1H3,(H2,14,16)
InChIKeyBOAPAGCFQCCEFY-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.92
Rot. Bonds7

About 4-amino-2-(4-methylsulfanylbutylamino)benzamide

4-amino-2-(4-methylsulfanylbutylamino)benzamide (PubChem CID 113487250) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-amino-2-(4-methylsulfanylbutylamino)benzamide.

Molecular Properties

Compound Name4-amino-2-(4-methylsulfanylbutylamino)benzamide
PubChem CID113487250
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name4-amino-2-(4-methylsulfanylbutylamino)benzamide
SMILESCSCCCCNc1cc(N)ccc1C(N)=O
InChIInChI=1S/C12H19N3OS/c1-17-7-3-2-6-15-11-8-9(13)4-5-10(11)12(14)16/h4-5,8,15H,2-3,6-7,13H2,1H3,(H2,14,16)
InChIKeyBOAPAGCFQCCEFY-UHFFFAOYSA-N
XLogP1.92
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(6-hydroxyhexylamino)benzamide
CID 107844200
4-amino-2-[2-(carbamoylamino)ethylamino]benzamide
CID 83117175
4-amino-3-(6-methylsulfanylhexylamino)benzamide
CID 114124771
4-chloro-2-(5-methylsulfanylpentylamino)benzenecarbothioamide
CID 114127780
4-bromo-2-(4-methylsulfanylbutylamino)benzoic acid
CID 114907526
N-(5-amino-2-methylphenyl)-4-methylsulfanylbutanamide
CID 61025006
5-amino-2-(2-methylsulfanylethylamino)benzoic acid
CID 63961847
4-amino-2-(2,2-difluoroethylamino)benzamide
CID 115405473
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
5-amino-2-fluoro-N-(4-methylsulfanylbutyl)benzamide
CID 113487135
2-fluoro-5-(3-methylsulfanylpropylamino)benzamide
CID 43705135
4-amino-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 80680908

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-methylsulfanylbutylamino)benzamide?
The IUPAC name of 4-amino-2-(4-methylsulfanylbutylamino)benzamide (CID 113487250) is 4-amino-2-(4-methylsulfanylbutylamino)benzamide.
What is the SMILES notation for 4-amino-2-(4-methylsulfanylbutylamino)benzamide?
The canonical SMILES for 4-amino-2-(4-methylsulfanylbutylamino)benzamide is CSCCCCNc1cc(N)ccc1C(N)=O.
What is the InChIKey of 4-amino-2-(4-methylsulfanylbutylamino)benzamide?
The InChIKey is BOAPAGCFQCCEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-17-7-3-2-6-15-11-8-9(13)4-5-10(11)12(14)16/h4-5,8,15H,2-3,6-7,13H2,1H3,(H2,14,16).
What are the key properties of 4-amino-2-(4-methylsulfanylbutylamino)benzamide?
4-amino-2-(4-methylsulfanylbutylamino)benzamide has a molecular weight of 253.37 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-methylsulfanylbutylamino)benzamide is sourced from PubChem (CID 113487250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).