[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

C9H18N6OS — CID 83083300

IUPAC[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C9H18N6OS/c1-14-2-4-15(5-3-14)7(16)6-17-9(12)13-8(10)11/h2-6H2,1H3,(H5,10,11,12,13)
InChIKeyZUMWBTVFTWDLKZ-UHFFFAOYSA-N
MW258.35 g/mol
LogP-1.30
Rot. Bonds2

About [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate

[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083300) has the molecular formula C9H18N6OS and a molecular weight of 258.35 g/mol. Its IUPAC name is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083300
Molecular FormulaC9H18N6OS
Molecular Weight258.35 g/mol
Exact Mass258.13
IUPAC Name[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N1CCN(C)CC1
InChIInChI=1S/C9H18N6OS/c1-14-2-4-15(5-3-14)7(16)6-17-9(12)13-8(10)11/h2-6H2,1H3,(H5,10,11,12,13)
InChIKeyZUMWBTVFTWDLKZ-UHFFFAOYSA-N
XLogP-1.30
TPSA111.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83083300) is [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC(=O)N1CCN(C)CC1.
What is the InChIKey of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is ZUMWBTVFTWDLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N6OS/c1-14-2-4-15(5-3-14)7(16)6-17-9(12)13-8(10)11/h2-6H2,1H3,(H5,10,11,12,13).
What are the key properties of [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 258.35 g/mol, XLogP of -1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).