[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate

C9H15N3O2S — CID 173461480

IUPAC[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C#N)CC(C)(C)SC
InChIInChI=1S/C9H15N3O2S/c1-9(2,15-4)5-7(6-10)12-14-8(13)11-3/h5H2,1-4H3,(H,11,13)
InChIKeyFLHYZBCOLMJFQL-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.75
Rot. Bonds4

About [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate

[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate (PubChem CID 173461480) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
PubChem CID173461480
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(C#N)CC(C)(C)SC
InChIInChI=1S/C9H15N3O2S/c1-9(2,15-4)5-7(6-10)12-14-8(13)11-3/h5H2,1-4H3,(H,11,13)
InChIKeyFLHYZBCOLMJFQL-UHFFFAOYSA-N
XLogP1.75
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
CID 57103817
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
2-cyanoethyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
CID 5360854
[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CID 87221909
2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate
CID 173461525
[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
CID 12629016
[(E)-(2-methyl-2-methylsulfanylpropylidene)amino] N-methylcarbamate;urea
CID 87086671
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861

Frequently Asked Questions

What is the IUPAC name of [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate?
The IUPAC name of [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate (CID 173461480) is [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate?
The canonical SMILES for [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate is CNC(=O)ON=C(C#N)CC(C)(C)SC.
What is the InChIKey of [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate?
The InChIKey is FLHYZBCOLMJFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-9(2,15-4)5-7(6-10)12-14-8(13)11-3/h5H2,1-4H3,(H,11,13).
What are the key properties of [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate?
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate has a molecular weight of 229.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate is sourced from PubChem (CID 173461480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).