4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide

C13H23N3OS2 — CID 143218559

IUPAC4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide
SMILESCSN1CCN(SC2C=C(C(N)=O)CCC2C)CC1
InChIInChI=1S/C13H23N3OS2/c1-10-3-4-11(13(14)17)9-12(10)19-16-7-5-15(18-2)6-8-16/h9-10,12H,3-8H2,1-2H3,(H2,14,17)
InChIKeyWXCIQQCEIHOUKT-UHFFFAOYSA-N
MW301.48 g/mol
LogP1.74
Rot. Bonds4

About 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide

4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide (PubChem CID 143218559) has the molecular formula C13H23N3OS2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide.

Molecular Properties

Compound Name4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide
PubChem CID143218559
Molecular FormulaC13H23N3OS2
Molecular Weight301.48 g/mol
Exact Mass301.13
IUPAC Name4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide
SMILESCSN1CCN(SC2C=C(C(N)=O)CCC2C)CC1
InChIInChI=1S/C13H23N3OS2/c1-10-3-4-11(13(14)17)9-12(10)19-16-7-5-15(18-2)6-8-16/h9-10,12H,3-8H2,1-2H3,(H2,14,17)
InChIKeyWXCIQQCEIHOUKT-UHFFFAOYSA-N
XLogP1.74
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide?
The IUPAC name of 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide (CID 143218559) is 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide.
What is the SMILES notation for 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide?
The canonical SMILES for 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide is CSN1CCN(SC2C=C(C(N)=O)CCC2C)CC1.
What is the InChIKey of 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide?
The InChIKey is WXCIQQCEIHOUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS2/c1-10-3-4-11(13(14)17)9-12(10)19-16-7-5-15(18-2)6-8-16/h9-10,12H,3-8H2,1-2H3,(H2,14,17).
What are the key properties of 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide?
4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide has a molecular weight of 301.48 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylsulfanylpiperazin-1-yl)sulfanylcyclohexene-1-carboxamide is sourced from PubChem (CID 143218559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).