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

C13H16FN5O4S — CID 25011794

IUPACN-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1[nH]c(-c2cccc(F)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12FN5O.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)
InChIKeyNKWCNRKPXJTVDY-UHFFFAOYSA-N
MW357.37 g/mol
LogP0.44
Rot. Bonds2

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

N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (PubChem CID 25011794) has the molecular formula C13H16FN5O4S and a molecular weight of 357.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
PubChem CID25011794
Molecular FormulaC13H16FN5O4S
Molecular Weight357.37 g/mol
Exact Mass357.09
IUPAC NameN-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1[nH]c(-c2cccc(F)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12FN5O.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)
InChIKeyNKWCNRKPXJTVDY-UHFFFAOYSA-N
XLogP0.44
TPSA164.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 50.44
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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Related Compounds

guanidine;methylsulfonyl 2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 87728562
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CID 25011780
N-(diaminomethylidene)-2-(3,5-difluorophenyl)-5-methyl-1,3-oxazole-4-carboxamide;methanesulfonic acid
CID 44565056
2-(3-fluorophenyl)-5-propan-2-yl-1H-imidazole-4-carboxylic acid
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5-ethyl-2-(3-fluorophenyl)-6-methyl-1H-pyrimidine-4-thione
CID 94076936
methyl 2-(3,4-difluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 54965673
methyl 2-(3-fluorophenyl)-3H-benzimidazole-5-carboxylate
CID 56737080
ethyl 2-(4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylate
CID 43445087
N-(2-fluorophenyl)-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 66898481
N-[3-[(3-fluoro-4-methylbenzoyl)amino]phenyl]-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 166392338
2-(3-chloro-4-fluorophenyl)-5-methyl-1H-imidazole-4-carboxylic acid
CID 62532949
N-(diaminomethylidene)-2-(3,4-dimethylphenyl)quinoline-4-carboxamide;methanesulfonic acid
CID 23204013

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid (CID 25011794) is N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1[nH]c(-c2cccc(F)c2)nc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
The InChIKey is NKWCNRKPXJTVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O.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 N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-2-(3-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid has a molecular weight of 357.37 g/mol, XLogP of 0.44, 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-fluorophenyl)-5-methyl-1H-imidazole-4-carboxamide;methanesulfonic acid is sourced from PubChem (CID 25011794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).