1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione

C19H21N3O2S — CID 6889742

IUPAC1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione
SMILESCOc1cccc(/C=N/n2c(=S)n(C)c3cc(C)c(C)cc32)c1OC
InChIInChI=1S/C19H21N3O2S/c1-12-9-15-16(10-13(12)2)22(19(25)21(15)3)20-11-14-7-6-8-17(23-4)18(14)24-5/h6-11H,1-5H3/b20-11+
InChIKeyTWCWIYMRHQSTDM-RGVLZGJSSA-N
MW355.46 g/mol
LogP4.23
Rot. Bonds4

About 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione

1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione (PubChem CID 6889742) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione.

Molecular Properties

Compound Name1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione
PubChem CID6889742
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione
SMILESCOc1cccc(/C=N/n2c(=S)n(C)c3cc(C)c(C)cc32)c1OC
InChIInChI=1S/C19H21N3O2S/c1-12-9-15-16(10-13(12)2)22(19(25)21(15)3)20-11-14-7-6-8-17(23-4)18(14)24-5/h6-11H,1-5H3/b20-11+
InChIKeyTWCWIYMRHQSTDM-RGVLZGJSSA-N
XLogP4.23
TPSA40.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.23
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]-3,5,6-trimethylbenzimidazole-2-thione?
The IUPAC name of 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione (CID 6889742) is 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione.
What is the SMILES notation for 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione?
The canonical SMILES for 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione is COc1cccc(/C=N/n2c(=S)n(C)c3cc(C)c(C)cc32)c1OC.
What is the InChIKey of 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione?
The InChIKey is TWCWIYMRHQSTDM-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-9-15-16(10-13(12)2)22(19(25)21(15)3)20-11-14-7-6-8-17(23-4)18(14)24-5/h6-11H,1-5H3/b20-11+.
What are the key properties of 1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione?
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3,5,6-trimethylbenzimidazole-2-thione has a molecular weight of 355.46 g/mol, XLogP of 4.23, 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]-3,5,6-trimethylbenzimidazole-2-thione is sourced from PubChem (CID 6889742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).