6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione

C12H14ClN3S — CID 3020006

IUPAC6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1
InChIInChI=1S/C12H14ClN3S/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
InChIKeyBEWMOLNFHXEXSM-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.28
Rot. Bonds1

About 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione

6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione (PubChem CID 3020006) has the molecular formula C12H14ClN3S and a molecular weight of 267.78 g/mol. Its IUPAC name is 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione
PubChem CID3020006
Molecular FormulaC12H14ClN3S
Molecular Weight267.78 g/mol
Exact Mass267.06
IUPAC Name6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1
InChIInChI=1S/C12H14ClN3S/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17)
InChIKeyBEWMOLNFHXEXSM-UHFFFAOYSA-N
XLogP3.28
TPSA32.75 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.28
H-Bond Donors ≤ 52
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 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione (CID 3020006) is 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1.
What is the InChIKey of 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione?
The InChIKey is BEWMOLNFHXEXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c13-8-1-2-11-10(7-8)15-12(17)16(11)9-3-5-14-6-4-9/h1-2,7,9,14H,3-6H2,(H,15,17).
What are the key properties of 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione?
6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione has a molecular weight of 267.78 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-piperidin-4-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 3020006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).