4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide

C15H22N2OS2 — CID 119430624

IUPAC4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C15H22N2OS2/c1-16-8-2-9-17-14(18)12-4-6-13(7-5-12)15-19-10-3-11-20-15/h4-7,15-16H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyDVVDIHBIWWWYMM-UHFFFAOYSA-N
MW310.49 g/mol
LogP2.89
Rot. Bonds6

About 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide

4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide (PubChem CID 119430624) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide
PubChem CID119430624
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC Name4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide
SMILESCNCCCNC(=O)c1ccc(C2SCCCS2)cc1
InChIInChI=1S/C15H22N2OS2/c1-16-8-2-9-17-14(18)12-4-6-13(7-5-12)15-19-10-3-11-20-15/h4-7,15-16H,2-3,8-11H2,1H3,(H,17,18)
InChIKeyDVVDIHBIWWWYMM-UHFFFAOYSA-N
XLogP2.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-4-(1,3-dithian-2-yl)benzamide;hydrochloride
CID 119382886
4-(1,3-dithiolan-2-yl)-N-(2-methoxyethyl)benzamide
CID 18161968
4-(1,3-dithiolan-2-yl)-N-(2-ethoxyethyl)benzamide
CID 86919802
4-methyl-N-[3-(methylamino)propyl]benzamide
CID 18336628
4-(1,3-dithian-2-yl)-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]benzamide
CID 8744638
3-[[4-(1,3-dithian-2-yl)benzoyl]amino]butanoic acid
CID 119347784
4-acetyl-N-[6-(methylamino)hexyl]benzamide
CID 54472432
4-(1,3-dithiolan-2-yl)-N-(2-phenylsulfanylethyl)benzamide
CID 9482965
4-(1,3-dithiolan-2-yl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 122157598
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595187
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[3-(methylamino)propyl]benzamide
CID 119431505
N-[3-(methylamino)propyl]-4-propylbenzamide;hydrochloride
CID 119433201

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide?
The IUPAC name of 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide (CID 119430624) is 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide.
What is the SMILES notation for 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide?
The canonical SMILES for 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide is CNCCCNC(=O)c1ccc(C2SCCCS2)cc1.
What is the InChIKey of 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide?
The InChIKey is DVVDIHBIWWWYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-16-8-2-9-17-14(18)12-4-6-13(7-5-12)15-19-10-3-11-20-15/h4-7,15-16H,2-3,8-11H2,1H3,(H,17,18).
What are the key properties of 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide?
4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide has a molecular weight of 310.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithian-2-yl)-N-[3-(methylamino)propyl]benzamide is sourced from PubChem (CID 119430624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).