2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide

C13H23N3OS2 — CID 14442298

IUPAC2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide
SMILESCCN(CC)C(=O)C1(C#N)SCC(CN(C)C)CS1
InChIInChI=1S/C13H23N3OS2/c1-5-16(6-2)12(17)13(10-14)18-8-11(9-19-13)7-15(3)4/h11H,5-9H2,1-4H3
InChIKeyAGKPTFFYTDRXCH-UHFFFAOYSA-N
MW301.48 g/mol
LogP1.73
Rot. Bonds5

About 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide

2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide (PubChem CID 14442298) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound Name2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide
PubChem CID14442298
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide
SMILESCCN(CC)C(=O)C1(C#N)SCC(CN(C)C)CS1
InChIInChI=1S/C13H23N3OS2/c1-5-16(6-2)12(17)13(10-14)18-8-11(9-19-13)7-15(3)4/h11H,5-9H2,1-4H3
InChIKeyAGKPTFFYTDRXCH-UHFFFAOYSA-N
XLogP1.73
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide?
The IUPAC name of 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide (CID 14442298) is 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide.
What is the SMILES notation for 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide?
The canonical SMILES for 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide is CCN(CC)C(=O)C1(C#N)SCC(CN(C)C)CS1.
What is the InChIKey of 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide?
The InChIKey is AGKPTFFYTDRXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-5-16(6-2)12(17)13(10-14)18-8-11(9-19-13)7-15(3)4/h11H,5-9H2,1-4H3.
What are the key properties of 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide?
2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide has a molecular weight of 301.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-[(dimethylamino)methyl]-N,N-diethyl-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 14442298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).