1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione

C16H13N3O2S — CID 6879870

IUPAC1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione
SMILESCn1c(=S)n(/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-18-12-4-2-3-5-13(12)19(16(18)22)17-9-11-6-7-14-15(8-11)21-10-20-14/h2-9H,10H2,1H3/b17-9+
InChIKeyNTTJMJLPFNIAMA-RQZCQDPDSA-N
MW311.37 g/mol
LogP3.32
Rot. Bonds2

About 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione

1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione (PubChem CID 6879870) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione.

Molecular Properties

Compound Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione
PubChem CID6879870
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione
SMILESCn1c(=S)n(/N=C/c2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C16H13N3O2S/c1-18-12-4-2-3-5-13(12)19(16(18)22)17-9-11-6-7-14-15(8-11)21-10-20-14/h2-9H,10H2,1H3/b17-9+
InChIKeyNTTJMJLPFNIAMA-RQZCQDPDSA-N
XLogP3.32
TPSA40.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.32
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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Related Compounds

1-{[(E)-(2,3-dimethoxyphenyl)methylidene]amino}-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione
CID 6890310
1,3-Benzodioxole-5-carbaldehyde N-(3-methylphenyl)thiosemicarbazone
CID 6875631
2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,3-dihydro-1H-benzimidazole
CID 678644
1,3-Benzodioxole-5-carbaldehyde methyl(phenyl)hydrazone
CID 5333437
1-[(2,3-dimethoxybenzylidene)amino]-1,3-dihydro-2H-benzimidazol-2-one
CID 6858727
1-{[(E)-(3,4-dimethoxyphenyl)methylidene]amino}-3-methyl-1,3-dihydro-2H-benzimidazole-2-thione
CID 9608982
1-{[(E)-(2,3-dimethoxyphenyl)methylidene]amino}-3,5,6-trimethyl-1,3-dihydro-2H-benzimidazole-2-thione
CID 6889742
1,3-benzodioxole-5-carbaldehyde N-(4-methylphenyl)thiosemicarbazone
CID 6875628
(E)-1-(1,3-benzodioxol-5-yl)-N-(4-phenylpiperazin-1-yl)methanimine
CID 118737746
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(4-methoxyphenyl)thiourea
CID 145980787
1,3-Benzodioxole-5-carbaldehyde N-phenylthiosemicarbazone
CID 9616923
(2S)-1-butyl-3-[(E)-(4-methoxyphenyl)methylideneamino]-1',3'-di(propan-2-yl)spiro[benzimidazole-2,5'-imidazolidine]-2',4'-dithione
CID 139091867

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione?
The IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione (CID 6879870) is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione.
What is the SMILES notation for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione?
The canonical SMILES for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione is Cn1c(=S)n(/N=C/c2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione?
The InChIKey is NTTJMJLPFNIAMA-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H13N3O2S/c1-18-12-4-2-3-5-13(12)19(16(18)22)17-9-11-6-7-14-15(8-11)21-10-20-14/h2-9H,10H2,1H3/b17-9+.
What are the key properties of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione?
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione has a molecular weight of 311.37 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methylbenzimidazole-2-thione is sourced from PubChem (CID 6879870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).