[4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide

C13H8N4OS — CID 88750652

IUPAC[4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide
SMILESN#CNc1nc2c(C(=O)c3cccs3)cccc2[nH]1
InChIInChI=1S/C13H8N4OS/c14-7-15-13-16-9-4-1-3-8(11(9)17-13)12(18)10-5-2-6-19-10/h1-6H,(H2,15,16,17)
InChIKeyAIOODRAPUVRBGQ-UHFFFAOYSA-N
MW268.30 g/mol
LogP2.75
Rot. Bonds3

About [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide

[4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide (PubChem CID 88750652) has the molecular formula C13H8N4OS and a molecular weight of 268.30 g/mol. Its IUPAC name is [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide.

Molecular Properties

Compound Name[4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide
PubChem CID88750652
Molecular FormulaC13H8N4OS
Molecular Weight268.30 g/mol
Exact Mass268.04
IUPAC Name[4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide
SMILESN#CNc1nc2c(C(=O)c3cccs3)cccc2[nH]1
InChIInChI=1S/C13H8N4OS/c14-7-15-13-16-9-4-1-3-8(11(9)17-13)12(18)10-5-2-6-19-10/h1-6H,(H2,15,16,17)
InChIKeyAIOODRAPUVRBGQ-UHFFFAOYSA-N
XLogP2.75
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide?
The IUPAC name of [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide (CID 88750652) is [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide.
What is the SMILES notation for [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide?
The canonical SMILES for [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide is N#CNc1nc2c(C(=O)c3cccs3)cccc2[nH]1.
What is the InChIKey of [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide?
The InChIKey is AIOODRAPUVRBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4OS/c14-7-15-13-16-9-4-1-3-8(11(9)17-13)12(18)10-5-2-6-19-10/h1-6H,(H2,15,16,17).
What are the key properties of [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide?
[4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide has a molecular weight of 268.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonyl)-1H-benzimidazol-2-yl]cyanamide is sourced from PubChem (CID 88750652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).