methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate

C20H28N6O8S4 — CID 3061338

IUPACmethyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc1
InChIInChI=1S/C20H28N6O8S4/c1-13(35-7)21-33-19(29)25(5)37-23(3)17(27)31-15-9-11-16(12-10-15)32-18(28)24(4)38-26(6)20(30)34-22-14(2)36-8/h9-12H,1-8H3
InChIKeyYONKQBPXTFUEII-UHFFFAOYSA-N
MW608.75 g/mol
LogP5.20
Rot. Bonds8

About methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate

methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate (PubChem CID 3061338) has the molecular formula C20H28N6O8S4 and a molecular weight of 608.75 g/mol. Its IUPAC name is methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
PubChem CID3061338
Molecular FormulaC20H28N6O8S4
Molecular Weight608.75 g/mol
Exact Mass608.09
IUPAC Namemethyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc1
InChIInChI=1S/C20H28N6O8S4/c1-13(35-7)21-33-19(29)25(5)37-23(3)17(27)31-15-9-11-16(12-10-15)32-18(28)24(4)38-26(6)20(30)34-22-14(2)36-8/h9-12H,1-8H3
InChIKeyYONKQBPXTFUEII-UHFFFAOYSA-N
XLogP5.20
TPSA142.88 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate (CID 3061338) is methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate is CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1ccc(OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)cc1.
What is the InChIKey of methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The InChIKey is YONKQBPXTFUEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O8S4/c1-13(35-7)21-33-19(29)25(5)37-23(3)17(27)31-15-9-11-16(12-10-15)32-18(28)24(4)38-26(6)20(30)34-22-14(2)36-8/h9-12H,1-8H3.
What are the key properties of methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate has a molecular weight of 608.75 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[methyl-[methyl-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 3061338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).