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

C14H23N3OS — CID 114115594

IUPAC4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
SMILESCCC(CC)(CNc1cc(C(N)=O)ccc1N)SC
InChIInChI=1S/C14H23N3OS/c1-4-14(5-2,19-3)9-17-12-8-10(13(16)18)6-7-11(12)15/h6-8,17H,4-5,9,15H2,1-3H3,(H2,16,18)
InChIKeyLPWXEBPLPBDKFI-UHFFFAOYSA-N
MW281.43 g/mol
LogP2.70
Rot. Bonds7

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

4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide (PubChem CID 114115594) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide.

Molecular Properties

Compound Name4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
PubChem CID114115594
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
SMILESCCC(CC)(CNc1cc(C(N)=O)ccc1N)SC
InChIInChI=1S/C14H23N3OS/c1-4-14(5-2,19-3)9-17-12-8-10(13(16)18)6-7-11(12)15/h6-8,17H,4-5,9,15H2,1-3H3,(H2,16,18)
InChIKeyLPWXEBPLPBDKFI-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

3-amino-4-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide
CID 114115599
4-amino-3-(6-methylsulfanylhexylamino)benzamide
CID 114124771
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-(2-acetamidoethylamino)-4-aminobenzamide
CID 63356051
4-amino-3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzamide
CID 79353564
4-amino-3-[(1-ethylcyclobutyl)methylamino]benzamide
CID 114107376
4-amino-3-(3-ethoxypropylamino)benzamide
CID 63355784
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
CID 114167698
3-amino-4-(3-ethylpentan-3-ylamino)benzamide
CID 65039779
4-amino-3-(6-hydroxyhexylamino)benzamide
CID 107843999
4-amino-3-(2-pyrazol-1-ylethylamino)benzamide
CID 63356229
3-amino-4-(ethylamino)benzamide
CID 43448330

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide?
The IUPAC name of 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide (CID 114115594) is 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide.
What is the SMILES notation for 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide?
The canonical SMILES for 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide is CCC(CC)(CNc1cc(C(N)=O)ccc1N)SC.
What is the InChIKey of 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide?
The InChIKey is LPWXEBPLPBDKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-4-14(5-2,19-3)9-17-12-8-10(13(16)18)6-7-11(12)15/h6-8,17H,4-5,9,15H2,1-3H3,(H2,16,18).
What are the key properties of 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide?
4-amino-3-[(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 4-amino-3-[(2-ethyl-2-methylsulfanylbutyl)amino]benzamide is sourced from PubChem (CID 114115594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).