O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate

C13H17N5OS2 — CID 146412293

IUPACO-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate
SMILESCCOC(=S)N/N=C/C(=N/NC(=S)NC)c1ccccc1
InChIInChI=1S/C13H17N5OS2/c1-3-19-13(21)18-15-9-11(16-17-12(20)14-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,18,21)(H2,14,17,20)/b15-9+,16-11-
InChIKeySLGYNPOYUFCTSJ-VGJYFWKZSA-N
MW323.45 g/mol
LogP1.38
Rot. Bonds5

About O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate

O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate (PubChem CID 146412293) has the molecular formula C13H17N5OS2 and a molecular weight of 323.45 g/mol. Its IUPAC name is O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate.

Molecular Properties

Compound NameO-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate
PubChem CID146412293
Molecular FormulaC13H17N5OS2
Molecular Weight323.45 g/mol
Exact Mass323.09
IUPAC NameO-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate
SMILESCCOC(=S)N/N=C/C(=N/NC(=S)NC)c1ccccc1
InChIInChI=1S/C13H17N5OS2/c1-3-19-13(21)18-15-9-11(16-17-12(20)14-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,18,21)(H2,14,17,20)/b15-9+,16-11-
InChIKeySLGYNPOYUFCTSJ-VGJYFWKZSA-N
XLogP1.38
TPSA70.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.45
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate?
The IUPAC name of O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate (CID 146412293) is O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate.
What is the SMILES notation for O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate?
The canonical SMILES for O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate is CCOC(=S)N/N=C/C(=N/NC(=S)NC)c1ccccc1.
What is the InChIKey of O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate?
The InChIKey is SLGYNPOYUFCTSJ-VGJYFWKZSA-N. The full InChI is InChI=1S/C13H17N5OS2/c1-3-19-13(21)18-15-9-11(16-17-12(20)14-2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,18,21)(H2,14,17,20)/b15-9+,16-11-.
What are the key properties of O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate?
O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate has a molecular weight of 323.45 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate is sourced from PubChem (CID 146412293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).