1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid

C20H21N3O4S — CID 126460493

IUPAC1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid
SMILESCSc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H19N3S.C2H2O4/c1-21-17(15-6-4-3-5-7-15)13-20-18(21)19-12-14-8-10-16(22-2)11-9-14;3-1(4)2(5)6/h3-11,13H,12H2,1-2H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyQQGZDPGUTSFIGX-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.58
Rot. Bonds5

About 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid

1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid (PubChem CID 126460493) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid.

Molecular Properties

Compound Name1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid
PubChem CID126460493
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid
SMILESCSc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1.O=C(O)C(=O)O
InChIInChI=1S/C18H19N3S.C2H2O4/c1-21-17(15-6-4-3-5-7-15)13-20-18(21)19-12-14-8-10-16(22-2)11-9-14;3-1(4)2(5)6/h3-11,13H,12H2,1-2H3,(H,19,20);(H,3,4)(H,5,6)
InChIKeyQQGZDPGUTSFIGX-UHFFFAOYSA-N
XLogP3.58
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-(4-phenylphenyl)imidazol-2-amine
CID 3689162
1-methyl-5-(4-methylphenyl)-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163327528
N-[(4-fluorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine
CID 1096454
5-(3-bromophenyl)-1-methyl-N-[(4-methylsulfanylphenyl)methyl]imidazol-2-amine
CID 5161189
N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-phenylimidazol-2-amine;oxalic acid
CID 163327080
N-[(3,4-dimethoxyphenyl)methyl]-1-methyl-5-(4-phenylphenyl)imidazol-2-amine;oxalic acid
CID 163327719
5-(4-ethoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 163326916
1-methyl-5-(4-phenylphenyl)-N-[(4-propan-2-ylphenyl)methyl]imidazol-2-amine
CID 3928516
2-[[[5-(4-fluorophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163327488
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-1-methylimidazol-2-amine
CID 1096489
5-(4-fluorophenyl)-1-methyl-N-(pyridin-3-ylmethyl)imidazol-2-amine;oxalic acid
CID 163327483
5-(3-methoxyphenyl)-1-methyl-N-[(4-methylphenyl)methyl]imidazol-2-amine;oxalic acid
CID 126460185

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid?
The IUPAC name of 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid (CID 126460493) is 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid.
What is the SMILES notation for 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid?
The canonical SMILES for 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid is CSc1ccc(CNc2ncc(-c3ccccc3)n2C)cc1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid?
The InChIKey is QQGZDPGUTSFIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S.C2H2O4/c1-21-17(15-6-4-3-5-7-15)13-20-18(21)19-12-14-8-10-16(22-2)11-9-14;3-1(4)2(5)6/h3-11,13H,12H2,1-2H3,(H,19,20);(H,3,4)(H,5,6).
What are the key properties of 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid?
1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid has a molecular weight of 399.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-methylsulfanylphenyl)methyl]-5-phenylimidazol-2-amine;oxalic acid is sourced from PubChem (CID 126460493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).