5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile

C12H19N3OS2 — CID 13335510

IUPAC5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile
SMILESCN(C)C1CSC(C#N)(C(=O)N2CCCC2)SC1
InChIInChI=1S/C12H19N3OS2/c1-14(2)10-7-17-12(9-13,18-8-10)11(16)15-5-3-4-6-15/h10H,3-8H2,1-2H3
InChIKeyAVRMRQGPPXQQOT-UHFFFAOYSA-N
MW285.44 g/mol
LogP1.24
Rot. Bonds2

About 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile

5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile (PubChem CID 13335510) has the molecular formula C12H19N3OS2 and a molecular weight of 285.44 g/mol. Its IUPAC name is 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile.

Molecular Properties

Compound Name5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile
PubChem CID13335510
Molecular FormulaC12H19N3OS2
Molecular Weight285.44 g/mol
Exact Mass285.10
IUPAC Name5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile
SMILESCN(C)C1CSC(C#N)(C(=O)N2CCCC2)SC1
InChIInChI=1S/C12H19N3OS2/c1-14(2)10-7-17-12(9-13,18-8-10)11(16)15-5-3-4-6-15/h10H,3-8H2,1-2H3
InChIKeyAVRMRQGPPXQQOT-UHFFFAOYSA-N
XLogP1.24
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile?
The IUPAC name of 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile (CID 13335510) is 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile.
What is the SMILES notation for 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile?
The canonical SMILES for 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile is CN(C)C1CSC(C#N)(C(=O)N2CCCC2)SC1.
What is the InChIKey of 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile?
The InChIKey is AVRMRQGPPXQQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS2/c1-14(2)10-7-17-12(9-13,18-8-10)11(16)15-5-3-4-6-15/h10H,3-8H2,1-2H3.
What are the key properties of 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile?
5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile has a molecular weight of 285.44 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-(pyrrolidine-1-carbonyl)-1,3-dithiane-2-carbonitrile is sourced from PubChem (CID 13335510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).