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

C14H24N6O6S3 — CID 54020006

IUPACmethyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
SMILESCSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(SC)C(=O)N(C)C)C(=O)N(C)C
InChIInChI=1S/C14H24N6O6S3/c1-17(2)11(21)9(27-7)15-25-13(23)19(5)29-20(6)14(24)26-16-10(28-8)12(22)18(3)4/h1-8H3
InChIKeyKYGNEASLKQITST-UHFFFAOYSA-N
MW468.58 g/mol
LogP1.22
Rot. Bonds4

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

methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate (PubChem CID 54020006) has the molecular formula C14H24N6O6S3 and a molecular weight of 468.58 g/mol. Its IUPAC name is methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate.

Molecular Properties

Compound Namemethyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
PubChem CID54020006
Molecular FormulaC14H24N6O6S3
Molecular Weight468.58 g/mol
Exact Mass468.09
IUPAC Namemethyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate
SMILESCSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(SC)C(=O)N(C)C)C(=O)N(C)C
InChIInChI=1S/C14H24N6O6S3/c1-17(2)11(21)9(27-7)15-25-13(23)19(5)29-20(6)14(24)26-16-10(28-8)12(22)18(3)4/h1-8H3
InChIKeyKYGNEASLKQITST-UHFFFAOYSA-N
XLogP1.22
TPSA124.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate?
The IUPAC name of methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate (CID 54020006) is methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate.
What is the SMILES notation for methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate?
The canonical SMILES for methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate is CSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(SC)C(=O)N(C)C)C(=O)N(C)C.
What is the InChIKey of methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate?
The InChIKey is KYGNEASLKQITST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N6O6S3/c1-17(2)11(21)9(27-7)15-25-13(23)19(5)29-20(6)14(24)26-16-10(28-8)12(22)18(3)4/h1-8H3.
What are the key properties of methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate?
methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate has a molecular weight of 468.58 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dimethylamino)-N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-oxoethanimidothioate is sourced from PubChem (CID 54020006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).