1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione

C17H17N3O2S — CID 6890310

IUPAC1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione
SMILESCOc1cccc(/C=N/n2c(=S)n(C)c3ccccc32)c1OC
InChIInChI=1S/C17H17N3O2S/c1-19-13-8-4-5-9-14(13)20(17(19)23)18-11-12-7-6-10-15(21-2)16(12)22-3/h4-11H,1-3H3/b18-11+
InChIKeyGJPRVTNQSVPMRB-WOJGMQOQSA-N
MW327.41 g/mol
LogP3.61
Rot. Bonds4

About 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione

1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione (PubChem CID 6890310) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione.

Molecular Properties

Compound Name1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione
PubChem CID6890310
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione
SMILESCOc1cccc(/C=N/n2c(=S)n(C)c3ccccc32)c1OC
InChIInChI=1S/C17H17N3O2S/c1-19-13-8-4-5-9-14(13)20(17(19)23)18-11-12-7-6-10-15(21-2)16(12)22-3/h4-11H,1-3H3/b18-11+
InChIKeyGJPRVTNQSVPMRB-WOJGMQOQSA-N
XLogP3.61
TPSA40.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione?
The IUPAC name of 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione (CID 6890310) is 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione.
What is the SMILES notation for 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione?
The canonical SMILES for 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione is COc1cccc(/C=N/n2c(=S)n(C)c3ccccc32)c1OC.
What is the InChIKey of 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione?
The InChIKey is GJPRVTNQSVPMRB-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-19-13-8-4-5-9-14(13)20(17(19)23)18-11-12-7-6-10-15(21-2)16(12)22-3/h4-11H,1-3H3/b18-11+.
What are the key properties of 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione?
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione has a molecular weight of 327.41 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-methylbenzimidazole-2-thione is sourced from PubChem (CID 6890310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).