methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate

C14H30N4O5S3 — CID 6510010

IUPACmethyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate
SMILESCCCCN(CCCC)S(=O)(=O)N(C)S(=O)N(C)C(=O)O/N=C(/C)SC
InChIInChI=1S/C14H30N4O5S3/c1-7-9-11-18(12-10-8-2)26(21,22)17(5)25(20)16(4)14(19)23-15-13(3)24-6/h7-12H2,1-6H3/b15-13-
InChIKeyIBNQOICPAIJMOK-SQFISAMPSA-N
MW430.62 g/mol
LogP2.41
Rot. Bonds11

About methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate

methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate (PubChem CID 6510010) has the molecular formula C14H30N4O5S3 and a molecular weight of 430.62 g/mol. Its IUPAC name is methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate
PubChem CID6510010
Molecular FormulaC14H30N4O5S3
Molecular Weight430.62 g/mol
Exact Mass430.14
IUPAC Namemethyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate
SMILESCCCCN(CCCC)S(=O)(=O)N(C)S(=O)N(C)C(=O)O/N=C(/C)SC
InChIInChI=1S/C14H30N4O5S3/c1-7-9-11-18(12-10-8-2)26(21,22)17(5)25(20)16(4)14(19)23-15-13(3)24-6/h7-12H2,1-6H3/b15-13-
InChIKeyIBNQOICPAIJMOK-SQFISAMPSA-N
XLogP2.41
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate with MolForge

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Related Compounds

Thiodicarb
CID 62155
Dimethyl N,N'-(thiobis((methylimino)carbonyloxy))bis(thioimidoacetate)
CID 9601227
Thiodicarb, analytical standard
CID 6386307
Ethanimidothioic acid, N,N'-(sulfinylbis(((methylimino)carbonyl)oxy))bis-, dimethyl ester
CID 6510008
Dimethyl N,N'-{sulfinylbis[(methylcarbamoyl)oxy]}diethanimidothioate
CID 3059800
methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
CID 6165177
methyl N-[(dibutylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 53848589
methyl N-[(dipropylamino)sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 54464573
methyl (1E)-N-[methyl-[methyl-[(E)-1-methylsulfanylethylideneamino]oxycarbonylsulfinamoyl]carbamoyl]oxyethanimidothioate
CID 5746466
methyl (1E)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate
CID 5746468
methyl (1E)-N-[[ethyl(methylsulfonyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate
CID 12728816
methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate
CID 12799229

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate (CID 6510010) is methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate is CCCCN(CCCC)S(=O)(=O)N(C)S(=O)N(C)C(=O)O/N=C(/C)SC.
What is the InChIKey of methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is IBNQOICPAIJMOK-SQFISAMPSA-N. The full InChI is InChI=1S/C14H30N4O5S3/c1-7-9-11-18(12-10-8-2)26(21,22)17(5)25(20)16(4)14(19)23-15-13(3)24-6/h7-12H2,1-6H3/b15-13-.
What are the key properties of methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate?
methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 430.62 g/mol, XLogP of 2.41, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[[dibutylsulfamoyl(methyl)sulfinamoyl]-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 6510010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).