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

C10H18N6O2S — CID 83083033

IUPAC[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C10H18N6O2S/c1-7(17)15-2-4-16(5-3-15)8(18)6-19-10(13)14-9(11)12/h2-6H2,1H3,(H5,11,12,13,14)
InChIKeyRBNWWRDAPSBBIG-UHFFFAOYSA-N
MW286.36 g/mol
LogP-1.38
Rot. Bonds2

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

[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (PubChem CID 83083033) has the molecular formula C10H18N6O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
PubChem CID83083033
Molecular FormulaC10H18N6O2S
Molecular Weight286.36 g/mol
Exact Mass286.12
IUPAC Name[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCC(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C10H18N6O2S/c1-7(17)15-2-4-16(5-3-15)8(18)6-19-10(13)14-9(11)12/h2-6H2,1H3,(H5,11,12,13,14)
InChIKeyRBNWWRDAPSBBIG-UHFFFAOYSA-N
XLogP-1.38
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-1.38
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-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate (CID 83083033) is [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCC(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
The InChIKey is RBNWWRDAPSBBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N6O2S/c1-7(17)15-2-4-16(5-3-15)8(18)6-19-10(13)14-9(11)12/h2-6H2,1H3,(H5,11,12,13,14).
What are the key properties of [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate?
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate has a molecular weight of 286.36 g/mol, XLogP of -1.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83083033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).