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

C16H13N3OS — CID 11581912

IUPACN-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide
SMILESNC(N)=NC(=O)c1cc2c(-c3ccccc3)cccc2s1
InChIInChI=1S/C16H13N3OS/c17-16(18)19-15(20)14-9-12-11(7-4-8-13(12)21-14)10-5-2-1-3-6-10/h1-9H,(H4,17,18,19,20)
InChIKeyIPMKSPCWUMRCJH-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.98
Rot. Bonds2

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

N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide (PubChem CID 11581912) has the molecular formula C16H13N3OS and a molecular weight of 295.37 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide
PubChem CID11581912
Molecular FormulaC16H13N3OS
Molecular Weight295.37 g/mol
Exact Mass295.08
IUPAC NameN-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide
SMILESNC(N)=NC(=O)c1cc2c(-c3ccccc3)cccc2s1
InChIInChI=1S/C16H13N3OS/c17-16(18)19-15(20)14-9-12-11(7-4-8-13(12)21-14)10-5-2-1-3-6-10/h1-9H,(H4,17,18,19,20)
InChIKeyIPMKSPCWUMRCJH-UHFFFAOYSA-N
XLogP2.98
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.98
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-phenyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide (CID 11581912) is N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide is NC(N)=NC(=O)c1cc2c(-c3ccccc3)cccc2s1.
What is the InChIKey of N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide?
The InChIKey is IPMKSPCWUMRCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS/c17-16(18)19-15(20)14-9-12-11(7-4-8-13(12)21-14)10-5-2-1-3-6-10/h1-9H,(H4,17,18,19,20).
What are the key properties of N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide?
N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide has a molecular weight of 295.37 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-phenyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11581912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).