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

C11H8N4OS — CID 11515637

IUPAC4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
SMILESN#Cc1cccc2sc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C11H8N4OS/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14/h1-4H,(H4,13,14,15,16)
InChIKeyWGKIDCRTLNUROQ-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.19
Rot. Bonds1

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

4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide (PubChem CID 11515637) has the molecular formula C11H8N4OS and a molecular weight of 244.28 g/mol. Its IUPAC name is 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
PubChem CID11515637
Molecular FormulaC11H8N4OS
Molecular Weight244.28 g/mol
Exact Mass244.04
IUPAC Name4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide
SMILESN#Cc1cccc2sc(C(=O)N=C(N)N)cc12
InChIInChI=1S/C11H8N4OS/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14/h1-4H,(H4,13,14,15,16)
InChIKeyWGKIDCRTLNUROQ-UHFFFAOYSA-N
XLogP1.19
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.19
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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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide?
The IUPAC name of 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide (CID 11515637) is 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide is N#Cc1cccc2sc(C(=O)N=C(N)N)cc12.
What is the InChIKey of 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide?
The InChIKey is WGKIDCRTLNUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4OS/c12-5-6-2-1-3-8-7(6)4-9(17-8)10(16)15-11(13)14/h1-4H,(H4,13,14,15,16).
What are the key properties of 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide?
4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide has a molecular weight of 244.28 g/mol, XLogP of 1.19, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(diaminomethylidene)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11515637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).