2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine

C17H15N3O2S — CID 7246673

IUPAC2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine
SMILESNn1cc(-c2ccccc2)nc1SCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2S/c18-20-9-14(13-4-2-1-3-5-13)19-17(20)23-10-12-6-7-15-16(8-12)22-11-21-15/h1-9H,10-11,18H2
InChIKeyVZHBXBBQNAQHJC-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.28
Rot. Bonds4

About 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine

2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine (PubChem CID 7246673) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine
PubChem CID7246673
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine
SMILESNn1cc(-c2ccccc2)nc1SCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15N3O2S/c18-20-9-14(13-4-2-1-3-5-13)19-17(20)23-10-12-6-7-15-16(8-12)22-11-21-15/h1-9H,10-11,18H2
InChIKeyVZHBXBBQNAQHJC-UHFFFAOYSA-N
XLogP3.28
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 4779906
2-[(3-methylphenyl)methylsulfanyl]-4-phenylimidazol-1-amine
CID 7225476
2-(1-amino-4-phenylimidazol-2-yl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 4814207
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-methyl-5-phenyl-1,2,4-triazole
CID 690674
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
3-(1,3-benzodioxol-5-ylmethylsulfanyl)-5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazole
CID 1252502
2-[(2,2-dichlorocyclopropyl)methylsulfanyl]-4-phenylimidazol-1-amine
CID 16556344
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-ethylquinazolin-4-one
CID 7559050
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-phenylimidazo[1,2-b]pyridazin-6-yl)sulfanylacetamide
CID 22581685
3-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 35154350
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-(2-phenylethyl)quinazolin-4-one
CID 51365667
1-[5-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenyl-1,2,4-triazol-3-yl]piperidine
CID 17415228

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine (CID 7246673) is 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine is Nn1cc(-c2ccccc2)nc1SCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine?
The InChIKey is VZHBXBBQNAQHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c18-20-9-14(13-4-2-1-3-5-13)19-17(20)23-10-12-6-7-15-16(8-12)22-11-21-15/h1-9H,10-11,18H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine?
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine has a molecular weight of 325.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylsulfanyl)-4-phenylimidazol-1-amine is sourced from PubChem (CID 7246673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).