3-[(3-methylsulfanylpropylamino)methyl]benzamide

C12H18N2OS — CID 43426792

IUPAC3-[(3-methylsulfanylpropylamino)methyl]benzamide
SMILESCSCCCNCc1cccc(C(N)=O)c1
InChIInChI=1S/C12H18N2OS/c1-16-7-3-6-14-9-10-4-2-5-11(8-10)12(13)15/h2,4-5,8,14H,3,6-7,9H2,1H3,(H2,13,15)
InChIKeyJDAJBCHTHNJDIN-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.63
Rot. Bonds7

About 3-[(3-methylsulfanylpropylamino)methyl]benzamide

3-[(3-methylsulfanylpropylamino)methyl]benzamide (PubChem CID 43426792) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 3-[(3-methylsulfanylpropylamino)methyl]benzamide.

Molecular Properties

Compound Name3-[(3-methylsulfanylpropylamino)methyl]benzamide
PubChem CID43426792
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name3-[(3-methylsulfanylpropylamino)methyl]benzamide
SMILESCSCCCNCc1cccc(C(N)=O)c1
InChIInChI=1S/C12H18N2OS/c1-16-7-3-6-14-9-10-4-2-5-11(8-10)12(13)15/h2,4-5,8,14H,3,6-7,9H2,1H3,(H2,13,15)
InChIKeyJDAJBCHTHNJDIN-UHFFFAOYSA-N
XLogP1.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
N'-hydroxy-3-[(4-methylsulfanylbutylamino)methyl]benzenecarboximidamide
CID 113487670
4-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113239088
3-[(4,4,4-trifluorobutylamino)methyl]benzamide
CID 79039829
3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
CID 107444865
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 103992655
3-[[(3-hydroxy-4-methylpentyl)amino]methyl]benzamide
CID 111468183
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]benzamide
CID 55139292
3-[(4-methylsulfanylbutylamino)methyl]phenol
CID 115639371
4-fluoro-3-[(4-methylsulfanylbutylamino)methyl]benzamide
CID 113487487
3-[[2-(4-methoxyphenyl)ethylamino]methyl]benzamide
CID 28574208

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylsulfanylpropylamino)methyl]benzamide?
The IUPAC name of 3-[(3-methylsulfanylpropylamino)methyl]benzamide (CID 43426792) is 3-[(3-methylsulfanylpropylamino)methyl]benzamide.
What is the SMILES notation for 3-[(3-methylsulfanylpropylamino)methyl]benzamide?
The canonical SMILES for 3-[(3-methylsulfanylpropylamino)methyl]benzamide is CSCCCNCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[(3-methylsulfanylpropylamino)methyl]benzamide?
The InChIKey is JDAJBCHTHNJDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-16-7-3-6-14-9-10-4-2-5-11(8-10)12(13)15/h2,4-5,8,14H,3,6-7,9H2,1H3,(H2,13,15).
What are the key properties of 3-[(3-methylsulfanylpropylamino)methyl]benzamide?
3-[(3-methylsulfanylpropylamino)methyl]benzamide has a molecular weight of 238.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylsulfanylpropylamino)methyl]benzamide is sourced from PubChem (CID 43426792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).