methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate

C9H18N2O2S2 — CID 173449403

IUPACmethyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
SMILESCNC(=O)ON=C(CC(C)(C)SC)SC
InChIInChI=1S/C9H18N2O2S2/c1-9(2,15-5)6-7(14-4)11-13-8(12)10-3/h6H2,1-5H3,(H,10,12)
InChIKeyJLISVQCLWANRHI-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.55
Rot. Bonds4

About methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate

methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate (PubChem CID 173449403) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate.

Molecular Properties

Compound Namemethyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
PubChem CID173449403
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Namemethyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
SMILESCNC(=O)ON=C(CC(C)(C)SC)SC
InChIInChI=1S/C9H18N2O2S2/c1-9(2,15-5)6-7(14-4)11-13-8(12)10-3/h6H2,1-5H3,(H,10,12)
InChIKeyJLISVQCLWANRHI-UHFFFAOYSA-N
XLogP2.55
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate
CID 173461525
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
ethenyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461502
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
2-methylpropyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461736
ethynyl N-(methylcarbamoyloxy)butanimidothioate
CID 173461389
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea
CID 87086671
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
CID 12629016
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate?
The IUPAC name of methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate (CID 173449403) is methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate.
What is the SMILES notation for methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate?
The canonical SMILES for methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate is CNC(=O)ON=C(CC(C)(C)SC)SC.
What is the InChIKey of methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate?
The InChIKey is JLISVQCLWANRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-9(2,15-5)6-7(14-4)11-13-8(12)10-3/h6H2,1-5H3,(H,10,12).
What are the key properties of methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate?
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate has a molecular weight of 250.39 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate is sourced from PubChem (CID 173449403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).