[(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate

C7H14N2O2S — CID 5360962

IUPAC[(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate
SMILESCNC(=O)O/N=C(\C)C(C)SC
InChIInChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+
InChIKeySFNPDDSJBGRXLW-WEVVVXLNSA-N
MW190.27 g/mol
LogP1.47
Rot. Bonds3

About [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate

[(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate (PubChem CID 5360962) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate.

Molecular Properties

Compound Name[(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate
PubChem CID5360962
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Name[(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate
SMILESCNC(=O)O/N=C(\C)C(C)SC
InChIInChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+
InChIKeySFNPDDSJBGRXLW-WEVVVXLNSA-N
XLogP1.47
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate?
The IUPAC name of [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate (CID 5360962) is [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate.
What is the SMILES notation for [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate?
The canonical SMILES for [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate is CNC(=O)O/N=C(\C)C(C)SC.
What is the InChIKey of [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate?
The InChIKey is SFNPDDSJBGRXLW-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-5(6(2)12-4)9-11-7(10)8-3/h6H,1-4H3,(H,8,10)/b9-5+.
What are the key properties of [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate?
[(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate has a molecular weight of 190.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methylsulfanylbutan-2-ylideneamino] N-methylcarbamate is sourced from PubChem (CID 5360962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).