5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione

C9H9ClN2OS — CID 71328035

IUPAC5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCCOc1cc2[nH]c(=S)[nH]c2cc1Cl
InChIInChI=1S/C9H9ClN2OS/c1-2-13-8-4-7-6(3-5(8)10)11-9(14)12-7/h3-4H,2H2,1H3,(H2,11,12,14)
InChIKeyNIMXBEKRDNKWDC-UHFFFAOYSA-N
MW228.70 g/mol
LogP3.28
Rot. Bonds2

About 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione

5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione (PubChem CID 71328035) has the molecular formula C9H9ClN2OS and a molecular weight of 228.70 g/mol. Its IUPAC name is 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione
PubChem CID71328035
Molecular FormulaC9H9ClN2OS
Molecular Weight228.70 g/mol
Exact Mass228.01
IUPAC Name5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione
SMILESCCOc1cc2[nH]c(=S)[nH]c2cc1Cl
InChIInChI=1S/C9H9ClN2OS/c1-2-13-8-4-7-6(3-5(8)10)11-9(14)12-7/h3-4H,2H2,1H3,(H2,11,12,14)
InChIKeyNIMXBEKRDNKWDC-UHFFFAOYSA-N
XLogP3.28
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.70
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-6-ethoxy-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione (CID 71328035) is 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione is CCOc1cc2[nH]c(=S)[nH]c2cc1Cl.
What is the InChIKey of 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is NIMXBEKRDNKWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2OS/c1-2-13-8-4-7-6(3-5(8)10)11-9(14)12-7/h3-4H,2H2,1H3,(H2,11,12,14).
What are the key properties of 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione?
5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 228.70 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethoxy-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 71328035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).