methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C22H33N3O5S2 — CID 54244948

IUPACmethyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1c(C(C)(C)C)cc(C=O)cc1C(C)(C)C
InChIInChI=1S/C22H33N3O5S2/c1-14(31-10)23-30-20(28)25(9)32-24(8)19(27)29-18-16(21(2,3)4)11-15(13-26)12-17(18)22(5,6)7/h11-13H,1-10H3
InChIKeyQSPBOTRLVNRCDL-UHFFFAOYSA-N
MW483.66 g/mol
LogP5.85
Rot. Bonds5

About methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 54244948) has the molecular formula C22H33N3O5S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID54244948
Molecular FormulaC22H33N3O5S2
Molecular Weight483.66 g/mol
Exact Mass483.19
IUPAC Namemethyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1c(C(C)(C)C)cc(C=O)cc1C(C)(C)C
InChIInChI=1S/C22H33N3O5S2/c1-14(31-10)23-30-20(28)25(9)32-24(8)19(27)29-18-16(21(2,3)4)11-15(13-26)12-17(18)22(5,6)7/h11-13H,1-10H3
InChIKeyQSPBOTRLVNRCDL-UHFFFAOYSA-N
XLogP5.85
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 54244948) is methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CSC(C)=NOC(=O)N(C)SN(C)C(=O)Oc1c(C(C)(C)C)cc(C=O)cc1C(C)(C)C.
What is the InChIKey of methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is QSPBOTRLVNRCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S2/c1-14(31-10)23-30-20(28)25(9)32-24(8)19(27)29-18-16(21(2,3)4)11-15(13-26)12-17(18)22(5,6)7/h11-13H,1-10H3.
What are the key properties of methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 483.66 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 54244948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).