methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate

C14H25N7O6S3 — CID 163360409

About methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate

methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate (PubChem CID 163360409) has the molecular formula C14H25N7O6S3 and a molecular weight of 483.60 g/mol. Its IUPAC name is methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate.

Molecular Properties

• Compound Name: methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate
• PubChem CID: 163360409
• Molecular Formula: C14H25N7O6S3
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.10
• IUPAC Name: methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate
• SMILES: CSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(SC)C(=O)N(C)C)C(=O)NN(C)C
• InChI: InChI=1S/C14H25N7O6S3/c1-18(2)12(23)11(29-8)17-27-14(25)21(6)30-20(5)13(24)26-16-10(28-7)9(22)15-19(3)4/h1-8H3,(H,15,22)
• InChIKey: CJOIKZGVXCMKTQ-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 136.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate?

The IUPAC name of methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate (CID 163360409) is methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate.

What is the SMILES notation for methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate?

The canonical SMILES for methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate is CSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(SC)C(=O)N(C)C)C(=O)NN(C)C.

What is the InChIKey of methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate?

The InChIKey is CJOIKZGVXCMKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O6S3/c1-18(2)12(23)11(29-8)17-27-14(25)21(6)30-20(5)13(24)26-16-10(28-7)9(22)15-19(3)4/h1-8H3,(H,15,22).

What are the key properties of methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate?

methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate has a molecular weight of 483.60 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate is sourced from PubChem (CID 163360409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).