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

C14H25N7O6S3 — CID 163360409

IUPACmethyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate
SMILESCSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(SC)C(=O)N(C)C)C(=O)NN(C)C
InChIInChI=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)
InChIKeyCJOIKZGVXCMKTQ-UHFFFAOYSA-N
MW483.60 g/mol
LogP0.72
Rot. Bonds5

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 Namemethyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate
PubChem CID163360409
Molecular FormulaC14H25N7O6S3
Molecular Weight483.60 g/mol
Exact Mass483.10
IUPAC Namemethyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate
SMILESCSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(SC)C(=O)N(C)C)C(=O)NN(C)C
InChIInChI=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)
InChIKeyCJOIKZGVXCMKTQ-UHFFFAOYSA-N
XLogP0.72
TPSA136.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

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

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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).