O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate

C8H15N5OS2 — CID 146412124

IUPACO-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)OC
InChIInChI=1S/C8H15N5OS2/c1-5(10-12-7(15)9-3)6(2)11-13-8(16)14-4/h1-4H3,(H,13,16)(H2,9,12,15)/b10-5+,11-6+
InChIKeyWPEFPLFYWHBTLE-YOYBCKCWSA-N
MW261.38 g/mol
LogP0.35
Rot. Bonds3

About O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate

O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate (PubChem CID 146412124) has the molecular formula C8H15N5OS2 and a molecular weight of 261.38 g/mol. Its IUPAC name is O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate.

Molecular Properties

Compound NameO-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate
PubChem CID146412124
Molecular FormulaC8H15N5OS2
Molecular Weight261.38 g/mol
Exact Mass261.07
IUPAC NameO-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate
SMILESCNC(=S)N/N=C(C)/C(C)=N/NC(=S)OC
InChIInChI=1S/C8H15N5OS2/c1-5(10-12-7(15)9-3)6(2)11-13-8(16)14-4/h1-4H3,(H,13,16)(H2,9,12,15)/b10-5+,11-6+
InChIKeyWPEFPLFYWHBTLE-YOYBCKCWSA-N
XLogP0.35
TPSA70.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.38
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate?
The IUPAC name of O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate (CID 146412124) is O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate.
What is the SMILES notation for O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate?
The canonical SMILES for O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate is CNC(=S)N/N=C(C)/C(C)=N/NC(=S)OC.
What is the InChIKey of O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate?
The InChIKey is WPEFPLFYWHBTLE-YOYBCKCWSA-N. The full InChI is InChI=1S/C8H15N5OS2/c1-5(10-12-7(15)9-3)6(2)11-13-8(16)14-4/h1-4H3,(H,13,16)(H2,9,12,15)/b10-5+,11-6+.
What are the key properties of O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate?
O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate has a molecular weight of 261.38 g/mol, XLogP of 0.35, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-[(E)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]carbamothioate is sourced from PubChem (CID 146412124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).