4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide

C13H21N3OS — CID 113476993

IUPAC4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide
SMILESCNC(=O)c1ccc(N)cc1NC(C)CCSC
InChIInChI=1S/C13H21N3OS/c1-9(6-7-18-3)16-12-8-10(14)4-5-11(12)13(17)15-2/h4-5,8-9,16H,6-7,14H2,1-3H3,(H,15,17)
InChIKeyKGFISCDPYYYWSK-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.18
Rot. Bonds6

About 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide

4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide (PubChem CID 113476993) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide.

Molecular Properties

Compound Name4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide
PubChem CID113476993
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide
SMILESCNC(=O)c1ccc(N)cc1NC(C)CCSC
InChIInChI=1S/C13H21N3OS/c1-9(6-7-18-3)16-12-8-10(14)4-5-11(12)13(17)15-2/h4-5,8-9,16H,6-7,14H2,1-3H3,(H,15,17)
InChIKeyKGFISCDPYYYWSK-UHFFFAOYSA-N
XLogP2.18
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.18
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-N-methyl-2-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64630405
4-amino-2-[1-(dimethylamino)propan-2-ylamino]-N-methylbenzamide
CID 82946067
4-amino-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-N-methylbenzamide
CID 106155092
4-amino-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-N-methylbenzamide
CID 79248207
4-amino-N-methyl-2-(3-methylbutylsulfanyl)benzamide
CID 107748130
5-amino-N-methyl-2-[[(2R)-4-phenylbutan-2-yl]amino]benzamide
CID 100655116
methyl 2-amino-4-bromo-5-(4-methylsulfanylbutan-2-ylamino)benzoate
CID 114278357
4-amino-N-methyl-2-(4-propan-2-yloxybutylamino)benzamide
CID 106006969
5-amino-3-chloro-2-(4-methylsulfanylbutan-2-ylamino)benzoic acid
CID 107196717
methyl 5-amino-2-(4-methoxybutan-2-ylamino)benzoate
CID 64603091
5-amino-2-(4-methoxybutan-2-ylamino)benzoic acid
CID 64605735
5-amino-2-(pentan-2-ylamino)benzamide
CID 61311530

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide?
The IUPAC name of 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide (CID 113476993) is 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide.
What is the SMILES notation for 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide?
The canonical SMILES for 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide is CNC(=O)c1ccc(N)cc1NC(C)CCSC.
What is the InChIKey of 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide?
The InChIKey is KGFISCDPYYYWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9(6-7-18-3)16-12-8-10(14)4-5-11(12)13(17)15-2/h4-5,8-9,16H,6-7,14H2,1-3H3,(H,15,17).
What are the key properties of 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide?
4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide has a molecular weight of 267.40 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-methyl-2-(4-methylsulfanylbutan-2-ylamino)benzamide is sourced from PubChem (CID 113476993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).