2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid

C13H16ClN5O4S — CID 44564944

IUPAC2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12ClN5O.CH4O3S/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-3-2-4-8(13)5-7;1-5(2,3)4/h2-5H,1H3,(H,16,17)(H4,14,15,18,19);1H3,(H,2,3,4)
InChIKeyAXPDMRIZARFIGN-UHFFFAOYSA-N
MW373.82 g/mol
LogP0.96
Rot. Bonds2

About 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid

2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (PubChem CID 44564944) has the molecular formula C13H16ClN5O4S and a molecular weight of 373.82 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
PubChem CID44564944
Molecular FormulaC13H16ClN5O4S
Molecular Weight373.82 g/mol
Exact Mass373.06
IUPAC Name2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12ClN5O.CH4O3S/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-3-2-4-8(13)5-7;1-5(2,3)4/h2-5H,1H3,(H,16,17)(H4,14,15,18,19);1H3,(H,2,3,4)
InChIKeyAXPDMRIZARFIGN-UHFFFAOYSA-N
XLogP0.96
TPSA164.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (CID 44564944) is 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N.
What is the InChIKey of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The InChIKey is AXPDMRIZARFIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O.CH4O3S/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-3-2-4-8(13)5-7;1-5(2,3)4/h2-5H,1H3,(H,16,17)(H4,14,15,18,19);1H3,(H,2,3,4).
What are the key properties of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid has a molecular weight of 373.82 g/mol, XLogP of 0.96, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 44564944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).