2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium

C9H20N7S2+ — CID 58544861

IUPAC2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCC[NH3+]
InChIInChI=1S/C9H19N7S2/c1-6(13-15-8(17)11-3)7(2)14-16-9(18)12-5-4-10/h4-5,10H2,1-3H3,(H2,11,15,17)(H2,12,16,18)/p+1/b13-6+,14-7+
InChIKeyHNRREDLWMLDCCA-AANLELRNSA-O
MW290.44 g/mol
LogP-1.46
Rot. Bonds5

About 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium

2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium (PubChem CID 58544861) has the molecular formula C9H20N7S2+ and a molecular weight of 290.44 g/mol. Its IUPAC name is 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium.

Molecular Properties

Compound Name2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium
PubChem CID58544861
Molecular FormulaC9H20N7S2+
Molecular Weight290.44 g/mol
Exact Mass290.12
IUPAC Name2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCC[NH3+]
InChIInChI=1S/C9H19N7S2/c1-6(13-15-8(17)11-3)7(2)14-16-9(18)12-5-4-10/h4-5,10H2,1-3H3,(H2,11,15,17)(H2,12,16,18)/p+1/b13-6+,14-7+
InChIKeyHNRREDLWMLDCCA-AANLELRNSA-O
XLogP-1.46
TPSA100.48 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 5-1.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium?
The IUPAC name of 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium (CID 58544861) is 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium.
What is the SMILES notation for 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium?
The canonical SMILES for 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium is CNC(=S)N/N=C(C)/C(C)=N/NC(=S)NCC[NH3+].
What is the InChIKey of 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium?
The InChIKey is HNRREDLWMLDCCA-AANLELRNSA-O. The full InChI is InChI=1S/C9H19N7S2/c1-6(13-15-8(17)11-3)7(2)14-16-9(18)12-5-4-10/h4-5,10H2,1-3H3,(H2,11,15,17)(H2,12,16,18)/p+1/b13-6+,14-7+.
What are the key properties of 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium?
2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium has a molecular weight of 290.44 g/mol, XLogP of -1.46, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioylamino]ethylazanium is sourced from PubChem (CID 58544861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).