N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide

C12H15N3OS — CID 57051185

IUPACN-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)SCC2C
InChIInChI=1S/C12H15N3OS/c1-6-3-8-7(2)5-17-10(8)4-9(6)11(16)15-12(13)14/h3-4,7H,5H2,1-2H3,(H4,13,14,15,16)
InChIKeyCAZZQIQSCGXTEN-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.62
Rot. Bonds1

About N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide

N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide (PubChem CID 57051185) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide
PubChem CID57051185
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC NameN-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide
SMILESCc1cc2c(cc1C(=O)N=C(N)N)SCC2C
InChIInChI=1S/C12H15N3OS/c1-6-3-8-7(2)5-17-10(8)4-9(6)11(16)15-12(13)14/h3-4,7H,5H2,1-2H3,(H4,13,14,15,16)
InChIKeyCAZZQIQSCGXTEN-UHFFFAOYSA-N
XLogP1.62
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide?
The IUPAC name of N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide (CID 57051185) is N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide is Cc1cc2c(cc1C(=O)N=C(N)N)SCC2C.
What is the InChIKey of N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide?
The InChIKey is CAZZQIQSCGXTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-6-3-8-7(2)5-17-10(8)4-9(6)11(16)15-12(13)14/h3-4,7H,5H2,1-2H3,(H4,13,14,15,16).
What are the key properties of N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide?
N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide has a molecular weight of 249.34 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3,5-dimethyl-2,3-dihydro-1-benzothiophene-6-carboxamide is sourced from PubChem (CID 57051185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).