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

C13H23N3OS2 — CID 13335409

IUPAC2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide
SMILESCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1
InChIInChI=1S/C13H23N3OS2/c1-4-5-6-7-15-12(17)13(10-14)18-8-11(9-19-13)16(2)3/h11H,4-9H2,1-3H3,(H,15,17)
InChIKeyZOHYOMRRJKLXRK-UHFFFAOYSA-N
MW301.48 g/mol
LogP1.92
Rot. Bonds6

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

2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide (PubChem CID 13335409) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound Name2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide
PubChem CID13335409
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide
SMILESCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1
InChIInChI=1S/C13H23N3OS2/c1-4-5-6-7-15-12(17)13(10-14)18-8-11(9-19-13)16(2)3/h11H,4-9H2,1-3H3,(H,15,17)
InChIKeyZOHYOMRRJKLXRK-UHFFFAOYSA-N
XLogP1.92
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide?
The IUPAC name of 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide (CID 13335409) is 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide.
What is the SMILES notation for 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide?
The canonical SMILES for 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide is CCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1.
What is the InChIKey of 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide?
The InChIKey is ZOHYOMRRJKLXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-4-5-6-7-15-12(17)13(10-14)18-8-11(9-19-13)16(2)3/h11H,4-9H2,1-3H3,(H,15,17).
What are the key properties of 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide?
2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide has a molecular weight of 301.48 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5-(dimethylamino)-N-pentyl-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 13335409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).