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

C14H25N3OS2 — CID 13335483

IUPAC2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide
SMILESCCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1
InChIInChI=1S/C14H25N3OS2/c1-4-5-6-7-8-16-13(18)14(11-15)19-9-12(10-20-14)17(2)3/h12H,4-10H2,1-3H3,(H,16,18)
InChIKeyDMLBFKPKALWHAP-UHFFFAOYSA-N
MW315.51 g/mol
LogP2.31
Rot. Bonds7

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

2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide (PubChem CID 13335483) has the molecular formula C14H25N3OS2 and a molecular weight of 315.51 g/mol. Its IUPAC name is 2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound Name2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide
PubChem CID13335483
Molecular FormulaC14H25N3OS2
Molecular Weight315.51 g/mol
Exact Mass315.14
IUPAC Name2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide
SMILESCCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1
InChIInChI=1S/C14H25N3OS2/c1-4-5-6-7-8-16-13(18)14(11-15)19-9-12(10-20-14)17(2)3/h12H,4-10H2,1-3H3,(H,16,18)
InChIKeyDMLBFKPKALWHAP-UHFFFAOYSA-N
XLogP2.31
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.51
LogP ≤ 52.31
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-hexyl-1,3-dithiane-2-carboxamide?
The IUPAC name of 2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide (CID 13335483) is 2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide.
What is the SMILES notation for 2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide?
The canonical SMILES for 2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide is CCCCCCNC(=O)C1(C#N)SCC(N(C)C)CS1.
What is the InChIKey of 2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide?
The InChIKey is DMLBFKPKALWHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3OS2/c1-4-5-6-7-8-16-13(18)14(11-15)19-9-12(10-20-14)17(2)3/h12H,4-10H2,1-3H3,(H,16,18).
What are the key properties of 2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide?
2-cyano-5-(dimethylamino)-N-hexyl-1,3-dithiane-2-carboxamide has a molecular weight of 315.51 g/mol, XLogP of 2.31, 7 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-hexyl-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 13335483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).