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

C12H21N3OS2 — CID 13335497

IUPAC2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide
SMILESCCN(CC)C(=O)C1(C#N)SCC(N(C)C)CS1
InChIInChI=1S/C12H21N3OS2/c1-5-15(6-2)11(16)12(9-13)17-7-10(8-18-12)14(3)4/h10H,5-8H2,1-4H3
InChIKeyUQWAYTODHWYUNH-UHFFFAOYSA-N
MW287.45 g/mol
LogP1.48
Rot. Bonds4

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

2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide (PubChem CID 13335497) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound Name2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide
PubChem CID13335497
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC Name2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide
SMILESCCN(CC)C(=O)C1(C#N)SCC(N(C)C)CS1
InChIInChI=1S/C12H21N3OS2/c1-5-15(6-2)11(16)12(9-13)17-7-10(8-18-12)14(3)4/h10H,5-8H2,1-4H3
InChIKeyUQWAYTODHWYUNH-UHFFFAOYSA-N
XLogP1.48
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide?
The IUPAC name of 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide (CID 13335497) is 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide.
What is the SMILES notation for 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide?
The canonical SMILES for 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide is CCN(CC)C(=O)C1(C#N)SCC(N(C)C)CS1.
What is the InChIKey of 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide?
The InChIKey is UQWAYTODHWYUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-5-15(6-2)11(16)12(9-13)17-7-10(8-18-12)14(3)4/h10H,5-8H2,1-4H3.
What are the key properties of 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide?
2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide has a molecular weight of 287.45 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(dimethylamino)-N,N-diethyl-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 13335497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).