5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione

C11H12ClN3OS — CID 83018582

IUPAC5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1N1CCOCC1
InChIInChI=1S/C11H12ClN3OS/c12-8-1-2-9-10(7-8)15(11(17)13-9)14-3-5-16-6-4-14/h1-2,7H,3-6H2,(H,13,17)
InChIKeyRYBDCYIYBNVAHS-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.32
Rot. Bonds1

About 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione

5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione (PubChem CID 83018582) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione
PubChem CID83018582
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccc(Cl)cc2n1N1CCOCC1
InChIInChI=1S/C11H12ClN3OS/c12-8-1-2-9-10(7-8)15(11(17)13-9)14-3-5-16-6-4-14/h1-2,7H,3-6H2,(H,13,17)
InChIKeyRYBDCYIYBNVAHS-UHFFFAOYSA-N
XLogP2.32
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione?
The IUPAC name of 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione (CID 83018582) is 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione?
The canonical SMILES for 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione is S=c1[nH]c2ccc(Cl)cc2n1N1CCOCC1.
What is the InChIKey of 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione?
The InChIKey is RYBDCYIYBNVAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-8-1-2-9-10(7-8)15(11(17)13-9)14-3-5-16-6-4-14/h1-2,7H,3-6H2,(H,13,17).
What are the key properties of 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione?
5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione has a molecular weight of 269.76 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-morpholin-4-yl-1H-benzimidazole-2-thione is sourced from PubChem (CID 83018582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).