N-(3-aminobutyl)-4-methylsulfanylbenzamide

C12H18N2OS — CID 54425720

IUPACN-(3-aminobutyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCCC(C)N)cc1
InChIInChI=1S/C12H18N2OS/c1-9(13)7-8-14-12(15)10-3-5-11(16-2)6-4-10/h3-6,9H,7-8,13H2,1-2H3,(H,14,15)
InChIKeyWDYADOOUBGQGRY-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.88
Rot. Bonds5

About N-(3-aminobutyl)-4-methylsulfanylbenzamide

N-(3-aminobutyl)-4-methylsulfanylbenzamide (PubChem CID 54425720) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-methylsulfanylbenzamide
PubChem CID54425720
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC NameN-(3-aminobutyl)-4-methylsulfanylbenzamide
SMILESCSc1ccc(C(=O)NCCC(C)N)cc1
InChIInChI=1S/C12H18N2OS/c1-9(13)7-8-14-12(15)10-3-5-11(16-2)6-4-10/h3-6,9H,7-8,13H2,1-2H3,(H,14,15)
InChIKeyWDYADOOUBGQGRY-UHFFFAOYSA-N
XLogP1.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-aminobutyl)-4-methylbenzamide;hydrochloride
CID 119497304
N-(4-chloropentyl)-4-methylsulfanylbenzamide
CID 106130096
1-N-(3-aminobutyl)-4-N-(2,2-dimethylpropyl)benzene-1,4-dicarboxamide
CID 119498465
N-(5-hydroxy-4-methylpentyl)-4-methylsulfanylbenzamide
CID 103861588
N-(3-aminobutyl)-4-methylsulfonylbenzamide;hydrochloride
CID 119499324
N-(3-chloro-4-methoxybutyl)-4-methylsulfanylbenzamide
CID 114163276
N-(2-amino-2-phenylethyl)-4-methylsulfanylbenzamide
CID 79217340
N-(4-hydroxybutan-2-yl)-4-methylsulfanylbenzamide
CID 81043332
N-(5-bromopentyl)-4-methylsulfanylbenzamide
CID 107322033
4-methylsulfanyl-N-(3-sulfamoylpropyl)benzamide
CID 112733928
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
N-(4-aminopentyl)-4-tert-butylbenzamide
CID 106122499

Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-methylsulfanylbenzamide?
The IUPAC name of N-(3-aminobutyl)-4-methylsulfanylbenzamide (CID 54425720) is N-(3-aminobutyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N-(3-aminobutyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N-(3-aminobutyl)-4-methylsulfanylbenzamide is CSc1ccc(C(=O)NCCC(C)N)cc1.
What is the InChIKey of N-(3-aminobutyl)-4-methylsulfanylbenzamide?
The InChIKey is WDYADOOUBGQGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(13)7-8-14-12(15)10-3-5-11(16-2)6-4-10/h3-6,9H,7-8,13H2,1-2H3,(H,14,15).
What are the key properties of N-(3-aminobutyl)-4-methylsulfanylbenzamide?
N-(3-aminobutyl)-4-methylsulfanylbenzamide has a molecular weight of 238.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 54425720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).