N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide

C9H12N6O2S — CID 114388000

IUPACN-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide
SMILESCc1nnc(NC(=O)C(=O)NCC(N)=S)nc1C
InChIInChI=1S/C9H12N6O2S/c1-4-5(2)14-15-9(12-4)13-8(17)7(16)11-3-6(10)18/h3H2,1-2H3,(H2,10,18)(H,11,16)(H,12,13,15,17)
InChIKeyXRLFPWYQORHQMQ-UHFFFAOYSA-N
MW268.30 g/mol
LogP-1.17
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide

N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide (PubChem CID 114388000) has the molecular formula C9H12N6O2S and a molecular weight of 268.30 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide
PubChem CID114388000
Molecular FormulaC9H12N6O2S
Molecular Weight268.30 g/mol
Exact Mass268.07
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide
SMILESCc1nnc(NC(=O)C(=O)NCC(N)=S)nc1C
InChIInChI=1S/C9H12N6O2S/c1-4-5(2)14-15-9(12-4)13-8(17)7(16)11-3-6(10)18/h3H2,1-2H3,(H2,10,18)(H,11,16)(H,12,13,15,17)
InChIKeyXRLFPWYQORHQMQ-UHFFFAOYSA-N
XLogP-1.17
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide (CID 114388000) is N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide is Cc1nnc(NC(=O)C(=O)NCC(N)=S)nc1C.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide?
The InChIKey is XRLFPWYQORHQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O2S/c1-4-5(2)14-15-9(12-4)13-8(17)7(16)11-3-6(10)18/h3H2,1-2H3,(H2,10,18)(H,11,16)(H,12,13,15,17).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide?
N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide has a molecular weight of 268.30 g/mol, XLogP of -1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N'-(5,6-dimethyl-1,2,4-triazin-3-yl)oxamide is sourced from PubChem (CID 114388000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).