2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate

C16H29N5O4S2 — CID 87221909

IUPAC2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(/C)SCCC#N.CNC(=O)ON=C(CSC)C(C)(C)C
InChIInChI=1S/C9H18N2O2S.C7H11N3O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4;1-6(13-5-3-4-8)10-12-7(11)9-2/h6H2,1-5H3,(H,10,12);3,5H2,1-2H3,(H,9,11)/b;10-6-
InChIKeyRRAIPKKPSYUCCI-HFVFTABDSA-N
MW419.57 g/mol
LogP3.43
Rot. Bonds6

About 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate

2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate (PubChem CID 87221909) has the molecular formula C16H29N5O4S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
PubChem CID87221909
Molecular FormulaC16H29N5O4S2
Molecular Weight419.57 g/mol
Exact Mass419.17
IUPAC Name2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)O/N=C(/C)SCCC#N.CNC(=O)ON=C(CSC)C(C)(C)C
InChIInChI=1S/C9H18N2O2S.C7H11N3O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4;1-6(13-5-3-4-8)10-12-7(11)9-2/h6H2,1-5H3,(H,10,12);3,5H2,1-2H3,(H,9,11)/b;10-6-
InChIKeyRRAIPKKPSYUCCI-HFVFTABDSA-N
XLogP3.43
TPSA125.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
CID 5360854
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
[[1-(2-ethenylsulfanylethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54324609
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
octyl N-(methylcarbamoyloxy)ethanimidothioate
CID 71382707
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020
(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
CID 57103817
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] N-(methylcarbamoyloxy)ethanimidothioate
CID 57069929
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
[[1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54359627

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate?
The IUPAC name of 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate (CID 87221909) is 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate.
What is the SMILES notation for 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate?
The canonical SMILES for 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate is CNC(=O)O/N=C(/C)SCCC#N.CNC(=O)ON=C(CSC)C(C)(C)C.
What is the InChIKey of 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate?
The InChIKey is RRAIPKKPSYUCCI-HFVFTABDSA-N. The full InChI is InChI=1S/C9H18N2O2S.C7H11N3O2S/c1-9(2,3)7(6-14-5)11-13-8(12)10-4;1-6(13-5-3-4-8)10-12-7(11)9-2/h6H2,1-5H3,(H,10,12);3,5H2,1-2H3,(H,9,11)/b;10-6-.
What are the key properties of 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate?
2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate has a molecular weight of 419.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate is sourced from PubChem (CID 87221909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).