3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione

C17H14N2O2S — CID 31196467

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)cn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O2S/c22-17-18-14(13-4-2-1-3-5-13)10-19(17)9-12-6-7-15-16(8-12)21-11-20-15/h1-8,10H,9,11H2,(H,18,22)
InChIKeyVVZWBEFKYCALQX-UHFFFAOYSA-N
MW310.38 g/mol
LogP3.99
Rot. Bonds3

About 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione

3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione (PubChem CID 31196467) has the molecular formula C17H14N2O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione
PubChem CID31196467
Molecular FormulaC17H14N2O2S
Molecular Weight310.38 g/mol
Exact Mass310.08
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)cn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N2O2S/c22-17-18-14(13-4-2-1-3-5-13)10-19(17)9-12-6-7-15-16(8-12)21-11-20-15/h1-8,10H,9,11H2,(H,18,22)
InChIKeyVVZWBEFKYCALQX-UHFFFAOYSA-N
XLogP3.99
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazole-2-thione
CID 62907167
1-(1,3-benzodioxol-5-ylmethyl)-5-phenylimidazol-2-amine
CID 53316759
1-(1,3-benzodioxol-5-ylmethyl)pyrrole-2-carbohydrazide
CID 24711856
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
1-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3,5-diphenylpyrazole
CID 164518980
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine
CID 7246673
1-(1,3-benzodioxol-5-ylmethyl)-5-phenyltriazole-4-carbonitrile
CID 122214067
2-[1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazol-4-yl]acetic acid
CID 82306770
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
N-(1,3-benzodioxol-5-ylmethyl)-N-benzylhydroxylamine
CID 86077029
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
4-(1,3-benzodioxol-5-yl)-5-phenyl-3H-1,3-thiazole-2-thione
CID 21409062

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione (CID 31196467) is 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione is S=c1[nH]c(-c2ccccc2)cn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione?
The InChIKey is VVZWBEFKYCALQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2S/c22-17-18-14(13-4-2-1-3-5-13)10-19(17)9-12-6-7-15-16(8-12)21-11-20-15/h1-8,10H,9,11H2,(H,18,22).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione?
3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione has a molecular weight of 310.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 31196467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).