5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile

C13H22N4OS2 — CID 13335512

IUPAC5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile
SMILESCN1CCN(C(=O)C2(C#N)SCC(N(C)C)CS2)CC1
InChIInChI=1S/C13H22N4OS2/c1-15(2)11-8-19-13(10-14,20-9-11)12(18)17-6-4-16(3)5-7-17/h11H,4-9H2,1-3H3
InChIKeyLUYNDMKRVQPEQH-UHFFFAOYSA-N
MW314.48 g/mol
LogP0.39
Rot. Bonds2

About 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile

5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile (PubChem CID 13335512) has the molecular formula C13H22N4OS2 and a molecular weight of 314.48 g/mol. Its IUPAC name is 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile.

Molecular Properties

Compound Name5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile
PubChem CID13335512
Molecular FormulaC13H22N4OS2
Molecular Weight314.48 g/mol
Exact Mass314.12
IUPAC Name5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile
SMILESCN1CCN(C(=O)C2(C#N)SCC(N(C)C)CS2)CC1
InChIInChI=1S/C13H22N4OS2/c1-15(2)11-8-19-13(10-14,20-9-11)12(18)17-6-4-16(3)5-7-17/h11H,4-9H2,1-3H3
InChIKeyLUYNDMKRVQPEQH-UHFFFAOYSA-N
XLogP0.39
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile?
The IUPAC name of 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile (CID 13335512) is 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile.
What is the SMILES notation for 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile?
The canonical SMILES for 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile is CN1CCN(C(=O)C2(C#N)SCC(N(C)C)CS2)CC1.
What is the InChIKey of 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile?
The InChIKey is LUYNDMKRVQPEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS2/c1-15(2)11-8-19-13(10-14,20-9-11)12(18)17-6-4-16(3)5-7-17/h11H,4-9H2,1-3H3.
What are the key properties of 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile?
5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile has a molecular weight of 314.48 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-(4-methylpiperazine-1-carbonyl)-1,3-dithiane-2-carbonitrile is sourced from PubChem (CID 13335512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).