4-amino-3-(6-methylsulfanylhexylamino)benzamide

C14H23N3OS — CID 114124771

IUPAC4-amino-3-(6-methylsulfanylhexylamino)benzamide
SMILESCSCCCCCCNc1cc(C(N)=O)ccc1N
InChIInChI=1S/C14H23N3OS/c1-19-9-5-3-2-4-8-17-13-10-11(14(16)18)6-7-12(13)15/h6-7,10,17H,2-5,8-9,15H2,1H3,(H2,16,18)
InChIKeyILLSBARGGWFHCR-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.70
Rot. Bonds9

About 4-amino-3-(6-methylsulfanylhexylamino)benzamide

4-amino-3-(6-methylsulfanylhexylamino)benzamide (PubChem CID 114124771) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 4-amino-3-(6-methylsulfanylhexylamino)benzamide.

Molecular Properties

Compound Name4-amino-3-(6-methylsulfanylhexylamino)benzamide
PubChem CID114124771
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name4-amino-3-(6-methylsulfanylhexylamino)benzamide
SMILESCSCCCCCCNc1cc(C(N)=O)ccc1N
InChIInChI=1S/C14H23N3OS/c1-19-9-5-3-2-4-8-17-13-10-11(14(16)18)6-7-12(13)15/h6-7,10,17H,2-5,8-9,15H2,1H3,(H2,16,18)
InChIKeyILLSBARGGWFHCR-UHFFFAOYSA-N
XLogP2.70
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 52.70
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-3-(6-hydroxyhexylamino)benzamide
CID 107843999
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
4-amino-3-(3-ethoxypropylamino)benzamide
CID 63355784
3-(2-acetamidoethylamino)-4-aminobenzamide
CID 63356051
4-amino-2-(4-methylsulfanylbutylamino)benzamide
CID 113487250
4-amino-3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzamide
CID 79353564
4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
CID 114115594
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
4-chloro-3-(hexylamino)benzamide
CID 43679410
ethyl 4-amino-3-[(5-amino-5-oxopentyl)amino]benzoate
CID 106240801
4-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113239088

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(6-methylsulfanylhexylamino)benzamide?
The IUPAC name of 4-amino-3-(6-methylsulfanylhexylamino)benzamide (CID 114124771) is 4-amino-3-(6-methylsulfanylhexylamino)benzamide.
What is the SMILES notation for 4-amino-3-(6-methylsulfanylhexylamino)benzamide?
The canonical SMILES for 4-amino-3-(6-methylsulfanylhexylamino)benzamide is CSCCCCCCNc1cc(C(N)=O)ccc1N.
What is the InChIKey of 4-amino-3-(6-methylsulfanylhexylamino)benzamide?
The InChIKey is ILLSBARGGWFHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-19-9-5-3-2-4-8-17-13-10-11(14(16)18)6-7-12(13)15/h6-7,10,17H,2-5,8-9,15H2,1H3,(H2,16,18).
What are the key properties of 4-amino-3-(6-methylsulfanylhexylamino)benzamide?
4-amino-3-(6-methylsulfanylhexylamino)benzamide has a molecular weight of 281.43 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(6-methylsulfanylhexylamino)benzamide is sourced from PubChem (CID 114124771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).