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

C12H15N3O4S2 — CID 11500854

IUPACN-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cccc2sc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C11H11N3OS.CH4O3S/c1-6-3-2-4-8-7(6)5-9(16-8)10(15)14-11(12)13;1-5(2,3)4/h2-5H,1H3,(H4,12,13,14,15);1H3,(H,2,3,4)
InChIKeyGDUYEFWGYHAKGD-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.13
Rot. Bonds1

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

N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11500854) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11500854
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC NameN-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.Cc1cccc2sc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C11H11N3OS.CH4O3S/c1-6-3-2-4-8-7(6)5-9(16-8)10(15)14-11(12)13;1-5(2,3)4/h2-5H,1H3,(H4,12,13,14,15);1H3,(H,2,3,4)
InChIKeyGDUYEFWGYHAKGD-UHFFFAOYSA-N
XLogP1.13
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.13
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-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11500854) is N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.Cc1cccc2sc(C(=O)N=C(N)N)cc12.
What is the InChIKey of N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is GDUYEFWGYHAKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS.CH4O3S/c1-6-3-2-4-8-7(6)5-9(16-8)10(15)14-11(12)13;1-5(2,3)4/h2-5H,1H3,(H4,12,13,14,15);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 329.40 g/mol, XLogP of 1.13, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-methyl-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11500854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).