[(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate

C11H20N2O3S — CID 173461791

IUPAC[(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate
SMILESC=CCS(=O)C(CC(C)(C)C)=NOC(=O)NC
InChIInChI=1S/C11H20N2O3S/c1-6-7-17(15)9(8-11(2,3)4)13-16-10(14)12-5/h6H,1,7-8H2,2-5H3,(H,12,14)
InChIKeyXDNPNTBJGMMPDS-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.03
Rot. Bonds4

About [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate

[(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate (PubChem CID 173461791) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate
PubChem CID173461791
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name[(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate
SMILESC=CCS(=O)C(CC(C)(C)C)=NOC(=O)NC
InChIInChI=1S/C11H20N2O3S/c1-6-7-17(15)9(8-11(2,3)4)13-16-10(14)12-5/h6H,1,7-8H2,2-5H3,(H,12,14)
InChIKeyXDNPNTBJGMMPDS-UHFFFAOYSA-N
XLogP2.03
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-ethylsulfinyl-3-methylbutylidene)amino] N-methylcarbamate
CID 173461705
ethenyl N-(methylcarbamoyloxy)propanimidothioate
CID 173461502
2-methylsulfonylethyl 3,3-dimethyl-N-(methylcarbamoyloxy)butanimidothioate
CID 173461525
methyl 3-methyl-N-(methylcarbamoyloxy)-3-methylsulfanylbutanimidothioate
CID 173449403
[[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
[(1-ethylsulfinyl-3-methylbutan-2-ylidene)amino] N-methylcarbamate
CID 54268424
[(1-tert-butylsulfanyl-3,3-dimethylbutan-2-ylidene)amino] N-methylcarbamate
CID 88794425
[(Z)-[(3R)-3-[(R)-methylsulfinyl]butan-2-ylidene]amino] N-methylcarbamate
CID 92843730
[(E)-[ethyl(methyl)-λ4-sulfanylidene]amino] N-methylcarbamate
CID 11435132
[(Z)-(3,3-dimethyl-1-methylsulfanyl-1-methylsulfinylbutan-2-ylidene)amino] N-methylcarbamate
CID 12629016
[(1-cyano-3-methyl-3-methylsulfanylbutylidene)amino] N-methylcarbamate
CID 173461480

Frequently Asked Questions

What is the IUPAC name of [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate?
The IUPAC name of [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate (CID 173461791) is [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate?
The canonical SMILES for [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate is C=CCS(=O)C(CC(C)(C)C)=NOC(=O)NC.
What is the InChIKey of [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate?
The InChIKey is XDNPNTBJGMMPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-6-7-17(15)9(8-11(2,3)4)13-16-10(14)12-5/h6H,1,7-8H2,2-5H3,(H,12,14).
What are the key properties of [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate?
[(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate has a molecular weight of 260.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,3-dimethyl-1-prop-2-enylsulfinylbutylidene)amino] N-methylcarbamate is sourced from PubChem (CID 173461791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).