5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione

C11H14N4S — CID 18792799

IUPAC5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(N3CCNCC3)cc2[nH]1
InChIInChI=1S/C11H14N4S/c16-11-13-9-2-1-8(7-10(9)14-11)15-5-3-12-4-6-15/h1-2,7,12H,3-6H2,(H2,13,14,16)
InChIKeyRRJDWIQNBKPAJN-UHFFFAOYSA-N
MW234.33 g/mol
LogP1.64
Rot. Bonds1

About 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione

5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione (PubChem CID 18792799) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione
PubChem CID18792799
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2ccc(N3CCNCC3)cc2[nH]1
InChIInChI=1S/C11H14N4S/c16-11-13-9-2-1-8(7-10(9)14-11)15-5-3-12-4-6-15/h1-2,7,12H,3-6H2,(H2,13,14,16)
InChIKeyRRJDWIQNBKPAJN-UHFFFAOYSA-N
XLogP1.64
TPSA46.85 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione (CID 18792799) is 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2ccc(N3CCNCC3)cc2[nH]1.
What is the InChIKey of 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is RRJDWIQNBKPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c16-11-13-9-2-1-8(7-10(9)14-11)15-5-3-12-4-6-15/h1-2,7,12H,3-6H2,(H2,13,14,16).
What are the key properties of 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione?
5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 234.33 g/mol, XLogP of 1.64, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperazin-1-yl-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 18792799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).