methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate

C19H21N3O5S2 — CID 24840813

IUPACmethyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)SN(C)C(=O)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H21N3O5S2/c1-14(28-4)20-27-19(24)22(3)29-21(2)18(23)26-17-12-10-16(11-13-17)25-15-8-6-5-7-9-15/h5-13H,1-4H3/b20-14-
InChIKeyLDUDNURWCUICCG-ZHZULCJRSA-N
MW435.53 g/mol
LogP5.24
Rot. Bonds6

About methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate

methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate (PubChem CID 24840813) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
PubChem CID24840813
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Namemethyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)SN(C)C(=O)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C19H21N3O5S2/c1-14(28-4)20-27-19(24)22(3)29-21(2)18(23)26-17-12-10-16(11-13-17)25-15-8-6-5-7-9-15/h5-13H,1-4H3/b20-14-
InChIKeyLDUDNURWCUICCG-ZHZULCJRSA-N
XLogP5.24
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.53
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate (CID 24840813) is methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate is CS/C(C)=N\OC(=O)N(C)SN(C)C(=O)Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The InChIKey is LDUDNURWCUICCG-ZHZULCJRSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-14(28-4)20-27-19(24)22(3)29-21(2)18(23)26-17-12-10-16(11-13-17)25-15-8-6-5-7-9-15/h5-13H,1-4H3/b20-14-.
What are the key properties of methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate has a molecular weight of 435.53 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[methyl-[methyl-(4-phenoxyphenoxy)carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 24840813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).