N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide

C13H17N3O3S — CID 19355164

IUPACN-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC2(C)C
InChIInChI=1S/C13H17N3O3S/c1-7-4-9-10(20(18,19)6-13(9,2)3)5-8(7)11(17)16-12(14)15/h4-5H,6H2,1-3H3,(H4,14,15,16,17)
InChIKeyLOEVVCFPYCOPDF-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.47
Rot. Bonds1

About N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide

N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide (PubChem CID 19355164) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide
PubChem CID19355164
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC NameN-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC2(C)C
InChIInChI=1S/C13H17N3O3S/c1-7-4-9-10(20(18,19)6-13(9,2)3)5-8(7)11(17)16-12(14)15/h4-5H,6H2,1-3H3,(H4,14,15,16,17)
InChIKeyLOEVVCFPYCOPDF-UHFFFAOYSA-N
XLogP0.47
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-5'-methyl-1',1'-dioxospiro[1,3-dioxolane-2,3'-2H-1-benzothiophene]-6'-carboxamide
CID 10544032
N-(diaminomethylidene)-5-methyl-1,1-dioxo-3-propan-2-ylidene-1-benzothiophene-6-carboxamide
CID 10614688
N-(diaminomethylidene)-6-methyl-1,1,4-trioxo-2,3-dihydrothiochromene-7-carboxamide
CID 10782760
N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-4H-thiochromene-7-carboxamide
CID 19354848
(3Z)-N-(diaminomethylidene)-3-methoxyimino-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
CID 10710078
N-(diaminomethylidene)-2,2,7-trimethylchromene-6-carboxamide
CID 146032606
N-(diaminomethylidene)-5-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide;methyl 5-methyl-1,1-dioxo-1-benzothiophene-6-carboxylate
CID 161344713
N-(diaminomethylidene)-2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxamide;methyl 2,6-dimethyl-1,1-dioxo-2H-thiochromene-7-carboxylate
CID 160741449
N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide
CID 57051185
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
N-(diaminomethylidene)-5-ethyl-3-methyl-1,1-dioxo-1-benzothiophene-6-carboxamide
CID 19355034
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide (CID 19355164) is N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide is Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)CC2(C)C.
What is the InChIKey of N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide?
The InChIKey is LOEVVCFPYCOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7-4-9-10(20(18,19)6-13(9,2)3)5-8(7)11(17)16-12(14)15/h4-5H,6H2,1-3H3,(H4,14,15,16,17).
What are the key properties of N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide?
N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide has a molecular weight of 295.36 g/mol, XLogP of 0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3,3,5-trimethyl-1,1-dioxo-2H-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 19355164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).