N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid

C11H12FN3O4S2 — CID 11667123

IUPACN-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C10H8FN3OS.CH4O3S/c11-6-2-1-3-7-5(6)4-8(16-7)9(15)14-10(12)13;1-5(2,3)4/h1-4H,(H4,12,13,14,15);1H3,(H,2,3,4)
InChIKeyNCMWTYKIDPAFQM-UHFFFAOYSA-N
MW333.37 g/mol
LogP0.96
Rot. Bonds1

About N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid

N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11667123) has the molecular formula C11H12FN3O4S2 and a molecular weight of 333.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11667123
Molecular FormulaC11H12FN3O4S2
Molecular Weight333.37 g/mol
Exact Mass333.03
IUPAC NameN-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(F)cccc2s1
InChIInChI=1S/C10H8FN3OS.CH4O3S/c11-6-2-1-3-7-5(6)4-8(16-7)9(15)14-10(12)13;1-5(2,3)4/h1-4H,(H4,12,13,14,15);1H3,(H,2,3,4)
InChIKeyNCMWTYKIDPAFQM-UHFFFAOYSA-N
XLogP0.96
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
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)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11667123) is N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(F)cccc2s1.
What is the InChIKey of N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is NCMWTYKIDPAFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3OS.CH4O3S/c11-6-2-1-3-7-5(6)4-8(16-7)9(15)14-10(12)13;1-5(2,3)4/h1-4H,(H4,12,13,14,15);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 333.37 g/mol, XLogP of 0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-fluoro-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11667123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).