4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide

C16H19N3OS2 — CID 86908152

IUPAC4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCN(Cc1nccn1C)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H19N3OS2/c1-18-8-7-17-14(18)11-19(2)15(20)12-3-5-13(6-4-12)16-21-9-10-22-16/h3-8,16H,9-11H2,1-2H3
InChIKeySBFCPSIPVVBUHY-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.17
Rot. Bonds4

About 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide

4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide (PubChem CID 86908152) has the molecular formula C16H19N3OS2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
PubChem CID86908152
Molecular FormulaC16H19N3OS2
Molecular Weight333.48 g/mol
Exact Mass333.10
IUPAC Name4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
SMILESCN(Cc1nccn1C)C(=O)c1ccc(C2SCCS2)cc1
InChIInChI=1S/C16H19N3OS2/c1-18-8-7-17-14(18)11-19(2)15(20)12-3-5-13(6-4-12)16-21-9-10-22-16/h3-8,16H,9-11H2,1-2H3
InChIKeySBFCPSIPVVBUHY-UHFFFAOYSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The IUPAC name of 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide (CID 86908152) is 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide is CN(Cc1nccn1C)C(=O)c1ccc(C2SCCS2)cc1.
What is the InChIKey of 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide?
The InChIKey is SBFCPSIPVVBUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS2/c1-18-8-7-17-14(18)11-19(2)15(20)12-3-5-13(6-4-12)16-21-9-10-22-16/h3-8,16H,9-11H2,1-2H3.
What are the key properties of 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide?
4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide has a molecular weight of 333.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dithiolan-2-yl)-N-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 86908152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).