methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate

C10H18N4O4S3 — CID 6165177

IUPACmethyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC
InChIInChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8+
InChIKeyXDOTVMNBCQVZKG-NTLHZVPKSA-N
MW354.48 g/mol
LogP3.08
Rot. Bonds4

About methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate

methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate (PubChem CID 6165177) has the molecular formula C10H18N4O4S3 and a molecular weight of 354.48 g/mol. Its IUPAC name is methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
PubChem CID6165177
Molecular FormulaC10H18N4O4S3
Molecular Weight354.48 g/mol
Exact Mass354.05
IUPAC Namemethyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC
InChIInChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8+
InChIKeyXDOTVMNBCQVZKG-NTLHZVPKSA-N
XLogP3.08
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]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-((((((1,1-dimethylethyl)thio)sulfinyl)methylamino)carbonyl)oxy)-, methyl ester
CID 6510009
Ethanimidothioic acid, N,N'-(1,2-ethanediylbis(thio(methylimino)carbonyloxy)bis-, dimethyl ester
CID 93397
Ethanimidothioic acid, N,N'-(sulfinylbis(((methylimino)carbonyl)oxy))bis-, dimethyl ester
CID 6510008
Ethanimidothioic acid, N-(((((((dibutylamino)sulfonyl)methylamino)sulfinyl)methylamino)carbonyl)oxy)-, methyl ester
CID 6510010
6-Oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 2,4,8-trimethyl-5-oxo-, ethyl ester
CID 9576657
6-Oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 2,4,8-trimethyl-5-oxo-, methyl ester
CID 9576664
Ethanimidothioic acid, N,N'-(dithiobis((methylimino)carbonyloxy))bis-, dimethyl ester
CID 9578354
1,4-Dithian-2-one, O,O'-(dithiobis((methylimino)carbonyl))dioxime
CID 9588107
Methyl N-{[{[(ethoxycarbonyl)(methyl)amino]sulfanyl}(methyl)carbamoyl]oxy}ethanimidothioate
CID 116183

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate (CID 6165177) is methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate is CS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC.
What is the InChIKey of methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
The InChIKey is XDOTVMNBCQVZKG-NTLHZVPKSA-N. The full InChI is InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3/b11-7-,12-8+.
What are the key properties of methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate?
methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate has a molecular weight of 354.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 6165177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).