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

C14H19N3O4S2 — CID 11631798

IUPACN-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCC(C)c1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O
InChIInChI=1S/C13H15N3OS.CH4O3S/c1-7(2)8-4-3-5-10-9(8)6-11(18-10)12(17)16-13(14)15;1-5(2,3)4/h3-7H,1-2H3,(H4,14,15,16,17);1H3,(H,2,3,4)
InChIKeyUAICGMZZEBBJDW-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.94
Rot. Bonds2

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

N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid (PubChem CID 11631798) has the molecular formula C14H19N3O4S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid
PubChem CID11631798
Molecular FormulaC14H19N3O4S2
Molecular Weight357.46 g/mol
Exact Mass357.08
IUPAC NameN-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid
SMILESCC(C)c1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O
InChIInChI=1S/C13H15N3OS.CH4O3S/c1-7(2)8-4-3-5-10-9(8)6-11(18-10)12(17)16-13(14)15;1-5(2,3)4/h3-7H,1-2H3,(H4,14,15,16,17);1H3,(H,2,3,4)
InChIKeyUAICGMZZEBBJDW-UHFFFAOYSA-N
XLogP1.94
TPSA135.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.94
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-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The IUPAC name of N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid (CID 11631798) is N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid.
What is the SMILES notation for N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The canonical SMILES for N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid is CC(C)c1cccc2sc(C(=O)N=C(N)N)cc12.CS(=O)(=O)O.
What is the InChIKey of N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
The InChIKey is UAICGMZZEBBJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS.CH4O3S/c1-7(2)8-4-3-5-10-9(8)6-11(18-10)12(17)16-13(14)15;1-5(2,3)4/h3-7H,1-2H3,(H4,14,15,16,17);1H3,(H,2,3,4).
What are the key properties of N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid?
N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid has a molecular weight of 357.46 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-propan-2-yl-1-benzothiophene-2-carboxamide;methanesulfonic acid is sourced from PubChem (CID 11631798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).