S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate

C8H15N7O3S — CID 141494899

IUPACS-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate
SMILESCCNC(=O)SNNC(=O)NN1CC(C)=NNC1=O
InChIInChI=1S/C8H15N7O3S/c1-3-9-8(18)19-14-11-6(16)13-15-4-5(2)10-12-7(15)17/h14H,3-4H2,1-2H3,(H,9,18)(H,12,17)(H2,11,13,16)
InChIKeyVZGSCYPUQHFYCQ-UHFFFAOYSA-N
MW289.32 g/mol
LogP-0.52
Rot. Bonds4

About S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate

S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate (PubChem CID 141494899) has the molecular formula C8H15N7O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate.

Molecular Properties

Compound NameS-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate
PubChem CID141494899
Molecular FormulaC8H15N7O3S
Molecular Weight289.32 g/mol
Exact Mass289.10
IUPAC NameS-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate
SMILESCCNC(=O)SNNC(=O)NN1CC(C)=NNC1=O
InChIInChI=1S/C8H15N7O3S/c1-3-9-8(18)19-14-11-6(16)13-15-4-5(2)10-12-7(15)17/h14H,3-4H2,1-2H3,(H,9,18)(H,12,17)(H2,11,13,16)
InChIKeyVZGSCYPUQHFYCQ-UHFFFAOYSA-N
XLogP-0.52
TPSA126.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate?
The IUPAC name of S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate (CID 141494899) is S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate.
What is the SMILES notation for S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate?
The canonical SMILES for S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate is CCNC(=O)SNNC(=O)NN1CC(C)=NNC1=O.
What is the InChIKey of S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate?
The InChIKey is VZGSCYPUQHFYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O3S/c1-3-9-8(18)19-14-11-6(16)13-15-4-5(2)10-12-7(15)17/h14H,3-4H2,1-2H3,(H,9,18)(H,12,17)(H2,11,13,16).
What are the key properties of S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate?
S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate has a molecular weight of 289.32 g/mol, XLogP of -0.52, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(6-methyl-3-oxo-2,5-dihydro-1,2,4-triazin-4-yl)carbamoyl]hydrazinyl] N-ethylcarbamothioate is sourced from PubChem (CID 141494899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).