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

C14H20ClN5O7S2 — CID 25014486

IUPAC2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12ClN5O.2CH4O3S/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-2-4-8(13)5-3-7;2*1-5(2,3)4/h2-5H,1H3,(H,16,17)(H4,14,15,18,19);2*1H3,(H,2,3,4)
InChIKeyKQFWCNSFPOWXTB-UHFFFAOYSA-N
MW469.93 g/mol
LogP0.46
Rot. Bonds2

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

2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (PubChem CID 25014486) has the molecular formula C14H20ClN5O7S2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
PubChem CID25014486
Molecular FormulaC14H20ClN5O7S2
Molecular Weight469.93 g/mol
Exact Mass469.05
IUPAC Name2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12ClN5O.2CH4O3S/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-2-4-8(13)5-3-7;2*1-5(2,3)4/h2-5H,1H3,(H,16,17)(H4,14,15,18,19);2*1H3,(H,2,3,4)
InChIKeyKQFWCNSFPOWXTB-UHFFFAOYSA-N
XLogP0.46
TPSA218.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.93
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of 2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (CID 25014486) is 2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for 2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Cc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N.
What is the InChIKey of 2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The InChIKey is KQFWCNSFPOWXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O.2CH4O3S/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-2-4-8(13)5-3-7;2*1-5(2,3)4/h2-5H,1H3,(H,16,17)(H4,14,15,18,19);2*1H3,(H,2,3,4).
What are the key properties of 2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid has a molecular weight of 469.93 g/mol, XLogP of 0.46, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 25014486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).