4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide

C18H22N2OS — CID 119433476

IUPAC4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-19-12-5-13-20-18(21)16-8-10-17(11-9-16)22-14-15-6-3-2-4-7-15/h2-4,6-11,19H,5,12-14H2,1H3,(H,20,21)
InChIKeyUWZOLXNERPXWDU-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.32
Rot. Bonds8

About 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide

4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide (PubChem CID 119433476) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide
PubChem CID119433476
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-19-12-5-13-20-18(21)16-8-10-17(11-9-16)22-14-15-6-3-2-4-7-15/h2-4,6-11,19H,5,12-14H2,1H3,(H,20,21)
InChIKeyUWZOLXNERPXWDU-UHFFFAOYSA-N
XLogP3.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.32
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

N-(2-amino-2-methylpropyl)-4-benzylsulfanylbenzamide
CID 119629882
N-[2-(ethylamino)ethyl]-4-(phenylsulfanylmethyl)benzamide
CID 119509159
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
4-[benzyl(ethyl)amino]-N-[3-(methylamino)propyl]benzamide
CID 119433593
4-benzylsulfanyl-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111447030
N-(3-amino-2-methylpropyl)-4-benzylsulfanylbenzamide;hydrochloride
CID 119995528
4-benzylsulfanyl-N-[(2R)-2-(ethylamino)propyl]benzamide;hydrochloride
CID 120652660
N-hydroxy-4-(phenylsulfanylmethyl)benzamide
CID 135365964
N-[3-(methylamino)propyl]-4-propylbenzamide;hydrochloride
CID 119433201
N-[2-[3-(methylamino)propylamino]-2-oxoethyl]benzamide;hydrochloride
CID 119432544
4-acetyl-N-[6-(methylamino)hexyl]benzamide
CID 54472432
4-(phenylsulfanylmethyl)-N-(2-piperazin-1-ylethyl)benzamide
CID 119448903

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide?
The IUPAC name of 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide (CID 119433476) is 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide.
What is the SMILES notation for 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide?
The canonical SMILES for 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide is CNCCCNC(=O)c1ccc(SCc2ccccc2)cc1.
What is the InChIKey of 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide?
The InChIKey is UWZOLXNERPXWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-19-12-5-13-20-18(21)16-8-10-17(11-9-16)22-14-15-6-3-2-4-7-15/h2-4,6-11,19H,5,12-14H2,1H3,(H,20,21).
What are the key properties of 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide?
4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide has a molecular weight of 314.45 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-[3-(methylamino)propyl]benzamide is sourced from PubChem (CID 119433476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).