2-piperazin-1-ylethylcarbamodithioic acid

C7H15N3S2 — CID 3032930

IUPAC2-piperazin-1-ylethylcarbamodithioic acid
SMILESS=C(S)NCCN1CCNCC1
InChIInChI=1S/C7H15N3S2/c11-7(12)9-3-6-10-4-1-8-2-5-10/h8H,1-6H2,(H2,9,11,12)
InChIKeyHDEIZYCKHOUEEH-UHFFFAOYSA-N
MW205.35 g/mol
LogP-0.30
Rot. Bonds3

About 2-piperazin-1-ylethylcarbamodithioic acid

2-piperazin-1-ylethylcarbamodithioic acid (PubChem CID 3032930) has the molecular formula C7H15N3S2 and a molecular weight of 205.35 g/mol. Its IUPAC name is 2-piperazin-1-ylethylcarbamodithioic acid.

Molecular Properties

Compound Name2-piperazin-1-ylethylcarbamodithioic acid
PubChem CID3032930
Molecular FormulaC7H15N3S2
Molecular Weight205.35 g/mol
Exact Mass205.07
IUPAC Name2-piperazin-1-ylethylcarbamodithioic acid
SMILESS=C(S)NCCN1CCNCC1
InChIInChI=1S/C7H15N3S2/c11-7(12)9-3-6-10-4-1-8-2-5-10/h8H,1-6H2,(H2,9,11,12)
InChIKeyHDEIZYCKHOUEEH-UHFFFAOYSA-N
XLogP-0.30
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.35
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperazin-1-ylethylcarbamodithioic acid?
The IUPAC name of 2-piperazin-1-ylethylcarbamodithioic acid (CID 3032930) is 2-piperazin-1-ylethylcarbamodithioic acid.
What is the SMILES notation for 2-piperazin-1-ylethylcarbamodithioic acid?
The canonical SMILES for 2-piperazin-1-ylethylcarbamodithioic acid is S=C(S)NCCN1CCNCC1.
What is the InChIKey of 2-piperazin-1-ylethylcarbamodithioic acid?
The InChIKey is HDEIZYCKHOUEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3S2/c11-7(12)9-3-6-10-4-1-8-2-5-10/h8H,1-6H2,(H2,9,11,12).
What are the key properties of 2-piperazin-1-ylethylcarbamodithioic acid?
2-piperazin-1-ylethylcarbamodithioic acid has a molecular weight of 205.35 g/mol, XLogP of -0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperazin-1-ylethylcarbamodithioic acid is sourced from PubChem (CID 3032930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).