1-methylpiperazin-1-ium-1-carbodithioic acid

C6H13N2S2+ — CID 22165513

IUPAC1-methylpiperazin-1-ium-1-carbodithioic acid
SMILESC[N+]1(C(=S)S)CCNCC1
InChIInChI=1S/C6H12N2S2/c1-8(6(9)10)4-2-7-3-5-8/h7H,2-5H2,1H3/p+1
InChIKeyKWUVFJVMKGHWCI-UHFFFAOYSA-O
MW177.32 g/mol
LogP0.25
Rot. Bonds

About 1-methylpiperazin-1-ium-1-carbodithioic acid

1-methylpiperazin-1-ium-1-carbodithioic acid (PubChem CID 22165513) has the molecular formula C6H13N2S2+ and a molecular weight of 177.32 g/mol. Its IUPAC name is 1-methylpiperazin-1-ium-1-carbodithioic acid.

Molecular Properties

Compound Name1-methylpiperazin-1-ium-1-carbodithioic acid
PubChem CID22165513
Molecular FormulaC6H13N2S2+
Molecular Weight177.32 g/mol
Exact Mass177.05
IUPAC Name1-methylpiperazin-1-ium-1-carbodithioic acid
SMILESC[N+]1(C(=S)S)CCNCC1
InChIInChI=1S/C6H12N2S2/c1-8(6(9)10)4-2-7-3-5-8/h7H,2-5H2,1H3/p+1
InChIKeyKWUVFJVMKGHWCI-UHFFFAOYSA-O
XLogP0.25
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.32
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-Piperazinecarbodithioic acid
CID 66829
Carbamic acid, (2-(1-piperazinyl)ethyl)dithio-
CID 3032930
1-Piperazinecarbodithioic acid, 4-methyl-
CID 73167
Piperazine-carbon disulfide complex
CID 87395323
1-Piperazinecarbodithioic acid, 2,5-dimethyl-, (E)-
CID 73378
1-Piperazinecarbodithioic acid, 4-ethyl-
CID 207095
Carbamic acid, N-(2-(dimethylamino)ethyl)dithio-
CID 3032690
Carbamic acid, 2-diethylaminoethyldithio-
CID 3032696
Carbamodithioic acid, methyl(2-(methylamino)ethyl)-
CID 3041850
1-Piperazinecarbodithioic acid, 2-methyl-
CID 73377
Piperazin-4-ium-1-carbodithioate
CID 71677620
Piperazine dithiocarbamate
CID 3037039

Frequently Asked Questions

What is the IUPAC name of 1-methylpiperazin-1-ium-1-carbodithioic acid?
The IUPAC name of 1-methylpiperazin-1-ium-1-carbodithioic acid (CID 22165513) is 1-methylpiperazin-1-ium-1-carbodithioic acid.
What is the SMILES notation for 1-methylpiperazin-1-ium-1-carbodithioic acid?
The canonical SMILES for 1-methylpiperazin-1-ium-1-carbodithioic acid is C[N+]1(C(=S)S)CCNCC1.
What is the InChIKey of 1-methylpiperazin-1-ium-1-carbodithioic acid?
The InChIKey is KWUVFJVMKGHWCI-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H12N2S2/c1-8(6(9)10)4-2-7-3-5-8/h7H,2-5H2,1H3/p+1.
What are the key properties of 1-methylpiperazin-1-ium-1-carbodithioic acid?
1-methylpiperazin-1-ium-1-carbodithioic acid has a molecular weight of 177.32 g/mol, XLogP of 0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylpiperazin-1-ium-1-carbodithioic acid is sourced from PubChem (CID 22165513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).