N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide

C17H15N3OS — CID 11689961

IUPACN-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)cc1
InChIInChI=1S/C17H15N3OS/c1-10-5-7-11(8-6-10)12-3-2-4-14-13(12)9-15(22-14)16(21)20-17(18)19/h2-9H,1H3,(H4,18,19,20,21)
InChIKeyWODLABUDZXSSQJ-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.29
Rot. Bonds2

About N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide

N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 11689961) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID11689961
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC NameN-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)cc1
InChIInChI=1S/C17H15N3OS/c1-10-5-7-11(8-6-10)12-3-2-4-14-13(12)9-15(22-14)16(21)20-17(18)19/h2-9H,1H3,(H4,18,19,20,21)
InChIKeyWODLABUDZXSSQJ-UHFFFAOYSA-N
XLogP3.29
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.29
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)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide (CID 11689961) is N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide is Cc1ccc(-c2cccc3sc(C(=O)N=C(N)N)cc23)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is WODLABUDZXSSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c1-10-5-7-11(8-6-10)12-3-2-4-14-13(12)9-15(22-14)16(21)20-17(18)19/h2-9H,1H3,(H4,18,19,20,21).
What are the key properties of N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide?
N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(4-methylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11689961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).