(6-butyl-1H-benzimidazol-2-yl)cyanamide

C12H14N4 — CID 20548382

IUPAC(6-butyl-1H-benzimidazol-2-yl)cyanamide
SMILESCCCCc1ccc2nc(NC#N)[nH]c2c1
InChIInChI=1S/C12H14N4/c1-2-3-4-9-5-6-10-11(7-9)16-12(15-10)14-8-13/h5-7H,2-4H2,1H3,(H2,14,15,16)
InChIKeyLRASQIFTLBXIPX-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.80
Rot. Bonds4

About (6-butyl-1H-benzimidazol-2-yl)cyanamide

(6-butyl-1H-benzimidazol-2-yl)cyanamide (PubChem CID 20548382) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is (6-butyl-1H-benzimidazol-2-yl)cyanamide.

Molecular Properties

Compound Name(6-butyl-1H-benzimidazol-2-yl)cyanamide
PubChem CID20548382
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name(6-butyl-1H-benzimidazol-2-yl)cyanamide
SMILESCCCCc1ccc2nc(NC#N)[nH]c2c1
InChIInChI=1S/C12H14N4/c1-2-3-4-9-5-6-10-11(7-9)16-12(15-10)14-8-13/h5-7H,2-4H2,1H3,(H2,14,15,16)
InChIKeyLRASQIFTLBXIPX-UHFFFAOYSA-N
XLogP2.80
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (6-butyl-1H-benzimidazol-2-yl)cyanamide?
The IUPAC name of (6-butyl-1H-benzimidazol-2-yl)cyanamide (CID 20548382) is (6-butyl-1H-benzimidazol-2-yl)cyanamide.
What is the SMILES notation for (6-butyl-1H-benzimidazol-2-yl)cyanamide?
The canonical SMILES for (6-butyl-1H-benzimidazol-2-yl)cyanamide is CCCCc1ccc2nc(NC#N)[nH]c2c1.
What is the InChIKey of (6-butyl-1H-benzimidazol-2-yl)cyanamide?
The InChIKey is LRASQIFTLBXIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-2-3-4-9-5-6-10-11(7-9)16-12(15-10)14-8-13/h5-7H,2-4H2,1H3,(H2,14,15,16).
What are the key properties of (6-butyl-1H-benzimidazol-2-yl)cyanamide?
(6-butyl-1H-benzimidazol-2-yl)cyanamide has a molecular weight of 214.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-1H-benzimidazol-2-yl)cyanamide is sourced from PubChem (CID 20548382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).