3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide

C13H18N2OS2 — CID 115696182

IUPAC3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
SMILESNC(=O)c1cccc(CNCC2CSCCS2)c1
InChIInChI=1S/C13H18N2OS2/c14-13(16)11-3-1-2-10(6-11)7-15-8-12-9-17-4-5-18-12/h1-3,6,12,15H,4-5,7-9H2,(H2,14,16)
InChIKeyAPUBTPWRTCILRK-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.72
Rot. Bonds5

About 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide

3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide (PubChem CID 115696182) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide.

Molecular Properties

Compound Name3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
PubChem CID115696182
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
SMILESNC(=O)c1cccc(CNCC2CSCCS2)c1
InChIInChI=1S/C13H18N2OS2/c14-13(16)11-3-1-2-10(6-11)7-15-8-12-9-17-4-5-18-12/h1-3,6,12,15H,4-5,7-9H2,(H2,14,16)
InChIKeyAPUBTPWRTCILRK-UHFFFAOYSA-N
XLogP1.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(thiolan-3-ylmethylamino)methyl]benzamide
CID 107131427
3-[(thiolan-3-ylamino)methyl]benzamide
CID 43664732
1-(1,4-dithian-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 103744771
3-[[(3-hydroxycyclopentyl)methylamino]methyl]benzamide
CID 103270759
3-[2-(1,4-dithian-2-ylmethylamino)ethoxy]benzoic acid
CID 103264357
3-[(carbamoylamino)methyl]benzamide
CID 166184789
3-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]benzamide;hydrochloride
CID 120961894
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]benzamide
CID 55026135
3-[[(3-hydroxycyclohexyl)methylamino]methyl]benzamide
CID 103699975
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943
3-[(piperidin-3-ylmethylamino)methyl]benzamide
CID 80553685

Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide?
The IUPAC name of 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide (CID 115696182) is 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide.
What is the SMILES notation for 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide?
The canonical SMILES for 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide is NC(=O)c1cccc(CNCC2CSCCS2)c1.
What is the InChIKey of 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide?
The InChIKey is APUBTPWRTCILRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c14-13(16)11-3-1-2-10(6-11)7-15-8-12-9-17-4-5-18-12/h1-3,6,12,15H,4-5,7-9H2,(H2,14,16).
What are the key properties of 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide?
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide has a molecular weight of 282.43 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide is sourced from PubChem (CID 115696182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).