methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate

C8H17N2S2+ — CID 19781474

IUPACmethyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate
SMILESCSC(=S)[N+]1(C)CCN(C)CC1
InChIInChI=1S/C8H17N2S2/c1-9-4-6-10(2,7-5-9)8(11)12-3/h4-7H2,1-3H3/q+1
InChIKeyIRTMHZLMERBHID-UHFFFAOYSA-N
MW205.37 g/mol
LogP1.03
Rot. Bonds

About methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate

methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate (PubChem CID 19781474) has the molecular formula C8H17N2S2+ and a molecular weight of 205.37 g/mol. Its IUPAC name is methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate.

Molecular Properties

Compound Namemethyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate
PubChem CID19781474
Molecular FormulaC8H17N2S2+
Molecular Weight205.37 g/mol
Exact Mass205.08
IUPAC Namemethyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate
SMILESCSC(=S)[N+]1(C)CCN(C)CC1
InChIInChI=1S/C8H17N2S2/c1-9-4-6-10(2,7-5-9)8(11)12-3/h4-7H2,1-3H3/q+1
InChIKeyIRTMHZLMERBHID-UHFFFAOYSA-N
XLogP1.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.37
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate?
The IUPAC name of methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate (CID 19781474) is methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate.
What is the SMILES notation for methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate?
The canonical SMILES for methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate is CSC(=S)[N+]1(C)CCN(C)CC1.
What is the InChIKey of methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate?
The InChIKey is IRTMHZLMERBHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N2S2/c1-9-4-6-10(2,7-5-9)8(11)12-3/h4-7H2,1-3H3/q+1.
What are the key properties of methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate?
methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate has a molecular weight of 205.37 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-dimethylpiperazin-1-ium-1-carbodithioate is sourced from PubChem (CID 19781474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).