1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde

C21H20N4OS2 — CID 161418936

IUPAC1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1Sc1ccccc1.Cn1ccnc1Sc1ccccc1
InChIInChI=1S/C11H10N2OS.C10H10N2S/c1-13-9(8-14)7-12-11(13)15-10-5-3-2-4-6-10;1-12-8-7-11-10(12)13-9-5-3-2-4-6-9/h2-8H,1H3;2-8H,1H3
InChIKeyVWLRHHDGCWDGEU-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.96
Rot. Bonds5

About 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde

1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde (PubChem CID 161418936) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde
PubChem CID161418936
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde
SMILESCn1c(C=O)cnc1Sc1ccccc1.Cn1ccnc1Sc1ccccc1
InChIInChI=1S/C11H10N2OS.C10H10N2S/c1-13-9(8-14)7-12-11(13)15-10-5-3-2-4-6-10;1-12-8-7-11-10(12)13-9-5-3-2-4-6-9/h2-8H,1H3;2-8H,1H3
InChIKeyVWLRHHDGCWDGEU-UHFFFAOYSA-N
XLogP4.96
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enenitrile
CID 15348588
methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate
CID 15348585
1,5-dimethyl-2-phenylsulfanylimidazole
CID 54523690
2-(4-isocyanatophenyl)sulfanyl-1-methylimidazole
CID 169353092
2-amino-4-(1-methylimidazol-2-yl)sulfanylbenzoic acid
CID 104501095
(1R)-1-[4-(1-methylimidazol-2-yl)sulfanylphenyl]ethanol
CID 78951902
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-N'-(1-phenylcyclobutyl)oxamide
CID 100669101
4-(1-methylimidazol-2-yl)sulfanyl-2-phenylquinazoline
CID 4785528
1,3-dimethyl-5-(1-methylimidazol-2-yl)sulfanylpyrazole-4-carbaldehyde
CID 63801834
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
CID 43436429
2-(2-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]acetamide
CID 51297425

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde?
The IUPAC name of 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde (CID 161418936) is 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde is Cn1c(C=O)cnc1Sc1ccccc1.Cn1ccnc1Sc1ccccc1.
What is the InChIKey of 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde?
The InChIKey is VWLRHHDGCWDGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS.C10H10N2S/c1-13-9(8-14)7-12-11(13)15-10-5-3-2-4-6-10;1-12-8-7-11-10(12)13-9-5-3-2-4-6-9/h2-8H,1H3;2-8H,1H3.
What are the key properties of 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde?
1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde has a molecular weight of 408.55 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-phenylsulfanylimidazole;3-methyl-2-phenylsulfanylimidazole-4-carbaldehyde is sourced from PubChem (CID 161418936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).