methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate

C12H21N5O5S3 — CID 24837947

IUPACmethyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(\SC)C(=O)N(C)C
InChIInChI=1S/C12H21N5O5S3/c1-8(23-6)13-21-11(19)16(4)25-17(5)12(20)22-14-9(24-7)10(18)15(2)3/h1-7H3/b13-8-,14-9-
InChIKeyGZPHDUSEYDKSHO-QKPPEBSVSA-N
MW411.53 g/mol
LogP2.15
Rot. Bonds4

About methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate

methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate (PubChem CID 24837947) has the molecular formula C12H21N5O5S3 and a molecular weight of 411.53 g/mol. Its IUPAC name is methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
PubChem CID24837947
Molecular FormulaC12H21N5O5S3
Molecular Weight411.53 g/mol
Exact Mass411.07
IUPAC Namemethyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
SMILESCS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(\SC)C(=O)N(C)C
InChIInChI=1S/C12H21N5O5S3/c1-8(23-6)13-21-11(19)16(4)25-17(5)12(20)22-14-9(24-7)10(18)15(2)3/h1-7H3/b13-8-,14-9-
InChIKeyGZPHDUSEYDKSHO-QKPPEBSVSA-N
XLogP2.15
TPSA104.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

Thiodicarb
CID 62155
Dimethyl N,N'-(thiobis((methylimino)carbonyloxy))bis(thioimidoacetate)
CID 9601227
Thiodicarb, analytical standard
CID 6386307
6-Oxa-3-thia-2,4,7,10-tetraazaundec-7-enoic acid, 2,4,10-trimethyl-8-(methylthio)-5,9-dioxo-,methyl ester
CID 6152728
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,N'-(dithiobis((methylimino)carbonyloxy))bis-, dimethyl ester
CID 9578354
6-Oxa-3-thia-2,4,7,10-tetraazaundec-7-enoic acid, 2,4,10-trimethyl-8-(methylthio)-5,9-dioxo-,ethyl ester
CID 9587989
Dimethyl N,N'-{sulfinylbis[(methylcarbamoyl)oxy]}diethanimidothioate
CID 3059800
methyl (1E)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
CID 6165177
methyl N-[[[carbonofluoridoyl(methyl)amino]disulfanyl]-methylcarbamoyl]oxy-2-(dimethylamino)-2-oxoethanimidothioate
CID 53820564
Ethanimidothioic acid, N,Na(2)-[thiobis[(methylimino)carbonyloxy]]bis[2-(dimethylamino)-2-oxo-, dimethyl ester
CID 54020006

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate?
The IUPAC name of methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate (CID 24837947) is methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate?
The canonical SMILES for methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate is CS/C(C)=N\OC(=O)N(C)SN(C)C(=O)O/N=C(\SC)C(=O)N(C)C.
What is the InChIKey of methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate?
The InChIKey is GZPHDUSEYDKSHO-QKPPEBSVSA-N. The full InChI is InChI=1S/C12H21N5O5S3/c1-8(23-6)13-21-11(19)16(4)25-17(5)12(20)22-14-9(24-7)10(18)15(2)3/h1-7H3/b13-8-,14-9-.
What are the key properties of methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate?
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate has a molecular weight of 411.53 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate is sourced from PubChem (CID 24837947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).