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

C13H15Cl2N5O4S — CID 44564945

IUPACN-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1[nH]c(-c2cc(Cl)cc(Cl)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H11Cl2N5O.CH4O3S/c1-5-9(11(20)19-12(15)16)18-10(17-5)6-2-7(13)4-8(14)3-6;1-5(2,3)4/h2-4H,1H3,(H,17,18)(H4,15,16,19,20);1H3,(H,2,3,4)
InChIKeyRMIIDDFULHEUPZ-UHFFFAOYSA-N
MW408.27 g/mol
LogP1.61
Rot. Bonds2

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

N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (PubChem CID 44564945) has the molecular formula C13H15Cl2N5O4S and a molecular weight of 408.27 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
PubChem CID44564945
Molecular FormulaC13H15Cl2N5O4S
Molecular Weight408.27 g/mol
Exact Mass407.02
IUPAC NameN-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1[nH]c(-c2cc(Cl)cc(Cl)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H11Cl2N5O.CH4O3S/c1-5-9(11(20)19-12(15)16)18-10(17-5)6-2-7(13)4-8(14)3-6;1-5(2,3)4/h2-4H,1H3,(H,17,18)(H4,15,16,19,20);1H3,(H,2,3,4)
InChIKeyRMIIDDFULHEUPZ-UHFFFAOYSA-N
XLogP1.61
TPSA164.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.27
LogP ≤ 51.61
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 N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (CID 44564945) is N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1[nH]c(-c2cc(Cl)cc(Cl)c2)nc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The InChIKey is RMIIDDFULHEUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N5O.CH4O3S/c1-5-9(11(20)19-12(15)16)18-10(17-5)6-2-7(13)4-8(14)3-6;1-5(2,3)4/h2-4H,1H3,(H,17,18)(H4,15,16,19,20);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid has a molecular weight of 408.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-(3,5-dichlorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 44564945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).