3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide

C14H23N3OS — CID 114115599

IUPAC3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
SMILESCCC(CC)(CNc1ccc(C(N)=O)cc1N)SC
InChIInChI=1S/C14H23N3OS/c1-4-14(5-2,19-3)9-17-12-7-6-10(13(16)18)8-11(12)15/h6-8,17H,4-5,9,15H2,1-3H3,(H2,16,18)
InChIKeyIULFTELRTCIHAQ-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.70
Rot. Bonds7

About 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide

3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide (PubChem CID 114115599) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide.

Molecular Properties

Compound Name3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
PubChem CID114115599
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
SMILESCCC(CC)(CNc1ccc(C(N)=O)cc1N)SC
InChIInChI=1S/C14H23N3OS/c1-4-14(5-2,19-3)9-17-12-7-6-10(13(16)18)8-11(12)15/h6-8,17H,4-5,9,15H2,1-3H3,(H2,16,18)
InChIKeyIULFTELRTCIHAQ-UHFFFAOYSA-N
XLogP2.70
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
CID 114115594
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-(3-ethylpentan-3-ylamino)benzamide
CID 65039779
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
3-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzamide
CID 106141828
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
3-amino-4-(3-methylbut-2-enylamino)benzamide
CID 106182418
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
3-amino-4-[[2-(dimethylamino)-2-oxoethyl]amino]benzamide
CID 43448478
3-amino-4-(3,3-dimethylbutan-2-ylamino)benzamide
CID 104827416
4-(2,2-dimethylpropylamino)-3-methylbenzamide
CID 61324735

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide?
The IUPAC name of 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide (CID 114115599) is 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide.
What is the SMILES notation for 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide?
The canonical SMILES for 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide is CCC(CC)(CNc1ccc(C(N)=O)cc1N)SC.
What is the InChIKey of 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide?
The InChIKey is IULFTELRTCIHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-4-14(5-2,19-3)9-17-12-7-6-10(13(16)18)8-11(12)15/h6-8,17H,4-5,9,15H2,1-3H3,(H2,16,18).
What are the key properties of 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide?
3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide has a molecular weight of 281.43 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide is sourced from PubChem (CID 114115599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).