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

C12H12F3N3O4S2 — CID 11603376

IUPACN-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C11H8F3N3OS.CH4O3S/c12-11(13,14)6-2-1-3-7-5(6)4-8(19-7)9(18)17-10(15)16;1-5(2,3)4/h1-4H,(H4,15,16,17,18);1H3,(H,2,3,4)
InChIKeyMTOWXMFPENDPMK-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.84
Rot. Bonds1

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

N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11603376) has the molecular formula C12H12F3N3O4S2 and a molecular weight of 383.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11603376
Molecular FormulaC12H12F3N3O4S2
Molecular Weight383.37 g/mol
Exact Mass383.02
IUPAC NameN-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(C(F)(F)F)cccc2s1
InChIInChI=1S/C11H8F3N3OS.CH4O3S/c12-11(13,14)6-2-1-3-7-5(6)4-8(19-7)9(18)17-10(15)16;1-5(2,3)4/h1-4H,(H4,15,16,17,18);1H3,(H,2,3,4)
InChIKeyMTOWXMFPENDPMK-UHFFFAOYSA-N
XLogP1.84
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.84
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-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11603376) is N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid is CS(=O)(=O)O.NC(N)=NC(=O)c1cc2c(C(F)(F)F)cccc2s1.
What is the InChIKey of N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is MTOWXMFPENDPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3OS.CH4O3S/c12-11(13,14)6-2-1-3-7-5(6)4-8(19-7)9(18)17-10(15)16;1-5(2,3)4/h1-4H,(H4,15,16,17,18);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 383.37 g/mol, XLogP of 1.84, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(trifluoromethyl)-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11603376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).