(2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid

C8H13N3O4S — CID 101362014

IUPAC(2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid
SMILESCCNC(=S)N/N=C(/CCC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-2-9-8(16)11-10-5(7(14)15)3-4-6(12)13/h2-4H2,1H3,(H,12,13)(H,14,15)(H2,9,11,16)/b10-5-
InChIKeyVVCYQEXPRSCXFN-YHYXMXQVSA-N
MW247.28 g/mol
LogP-0.22
Rot. Bonds6

About (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid

(2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid (PubChem CID 101362014) has the molecular formula C8H13N3O4S and a molecular weight of 247.28 g/mol. Its IUPAC name is (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid.

Molecular Properties

Compound Name(2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid
PubChem CID101362014
Molecular FormulaC8H13N3O4S
Molecular Weight247.28 g/mol
Exact Mass247.06
IUPAC Name(2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid
SMILESCCNC(=S)N/N=C(/CCC(=O)O)C(=O)O
InChIInChI=1S/C8H13N3O4S/c1-2-9-8(16)11-10-5(7(14)15)3-4-6(12)13/h2-4H2,1H3,(H,12,13)(H,14,15)(H2,9,11,16)/b10-5-
InChIKeyVVCYQEXPRSCXFN-YHYXMXQVSA-N
XLogP-0.22
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid 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 (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid?
The IUPAC name of (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid (CID 101362014) is (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid.
What is the SMILES notation for (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid?
The canonical SMILES for (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid is CCNC(=S)N/N=C(/CCC(=O)O)C(=O)O.
What is the InChIKey of (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid?
The InChIKey is VVCYQEXPRSCXFN-YHYXMXQVSA-N. The full InChI is InChI=1S/C8H13N3O4S/c1-2-9-8(16)11-10-5(7(14)15)3-4-6(12)13/h2-4H2,1H3,(H,12,13)(H,14,15)(H2,9,11,16)/b10-5-.
What are the key properties of (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid?
(2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid has a molecular weight of 247.28 g/mol, XLogP of -0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(ethylcarbamothioylhydrazinylidene)pentanedioic acid is sourced from PubChem (CID 101362014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).