[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate

C12H24N2O2S — CID 88794425

IUPAC[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(CSC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24N2O2S/c1-11(2,3)9(8-17-12(4,5)6)14-16-10(15)13-7/h8H2,1-7H3,(H,13,15)
InChIKeyHBXOZRYHGKYTOR-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.28
Rot. Bonds3

About [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate

[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate (PubChem CID 88794425) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
PubChem CID88794425
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)ON=C(CSC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H24N2O2S/c1-11(2,3)9(8-17-12(4,5)6)14-16-10(15)13-7/h8H2,1-7H3,(H,13,15)
InChIKeyHBXOZRYHGKYTOR-UHFFFAOYSA-N
XLogP3.28
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(Z)-[1-(difluoromethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 88842126
[[1-(2-ethenylsulfanylethylsulfanyl)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54324609
[[1-(2-methoxyethoxy)-3,3-dimethylbutan-2-ylidene]amino] N-methylcarbamate
CID 54359627
2-cyanoethyl (1Z)-N-(methylcarbamoyloxy)ethanimidothioate;[(3,3-dimethyl-1-methylsulfanylbutan-2-ylidene)amino] N-methylcarbamate
CID 87221909
[(4-cyano-1-fluoro-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 54563020
[[1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-ylidene]amino] N-methylcarbamate
CID 71394467
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
(2-amino-2-oxoethyl) 2-cyano-2-methyl-N-(methylcarbamoyloxy)propanimidothioate
CID 57103817
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
ethyl N-(methylcarbamoyloxy)ethanimidothioate
CID 29861
(2-amino-2-oxoethyl) 2-methyl-N-(methylcarbamoyloxy)-2-nitropropanimidothioate
CID 54023924

Frequently Asked Questions

What is the IUPAC name of [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate?
The IUPAC name of [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate (CID 88794425) is [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate?
The canonical SMILES for [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate is CNC(=O)ON=C(CSC(C)(C)C)C(C)(C)C.
What is the InChIKey of [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate?
The InChIKey is HBXOZRYHGKYTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-11(2,3)9(8-17-12(4,5)6)14-16-10(15)13-7/h8H2,1-7H3,(H,13,15).
What are the key properties of [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate?
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate has a molecular weight of 260.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate is sourced from PubChem (CID 88794425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).