[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate

C10H12N2O2S — CID 5362283

IUPAC[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate
SMILESCNC(=O)O/N=C1\CCCc2sccc21
InChIInChI=1S/C10H12N2O2S/c1-11-10(13)14-12-8-3-2-4-9-7(8)5-6-15-9/h5-6H,2-4H2,1H3,(H,11,13)/b12-8+
InChIKeyBHNRJPMTOUSDTC-XYOKQWHBSA-N
MW224.28 g/mol
LogP2.14
Rot. Bonds1

About [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate

[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate (PubChem CID 5362283) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate.

Molecular Properties

Compound Name[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate
PubChem CID5362283
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate
SMILESCNC(=O)O/N=C1\CCCc2sccc21
InChIInChI=1S/C10H12N2O2S/c1-11-10(13)14-12-8-3-2-4-9-7(8)5-6-15-9/h5-6H,2-4H2,1H3,(H,11,13)/b12-8+
InChIKeyBHNRJPMTOUSDTC-XYOKQWHBSA-N
XLogP2.14
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.14
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)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate?
The IUPAC name of [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate (CID 5362283) is [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate.
What is the SMILES notation for [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate?
The canonical SMILES for [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate is CNC(=O)O/N=C1\CCCc2sccc21.
What is the InChIKey of [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate?
The InChIKey is BHNRJPMTOUSDTC-XYOKQWHBSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-11-10(13)14-12-8-3-2-4-9-7(8)5-6-15-9/h5-6H,2-4H2,1H3,(H,11,13)/b12-8+.
What are the key properties of [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate?
[(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate has a molecular weight of 224.28 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino] N-methylcarbamate is sourced from PubChem (CID 5362283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).