7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione

C12H12N4O2S — CID 106405502

IUPAC7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESCCOc1cccc2c1[nH]c(=S)n2Cc1ncon1
InChIInChI=1S/C12H12N4O2S/c1-2-17-9-5-3-4-8-11(9)14-12(19)16(8)6-10-13-7-18-15-10/h3-5,7H,2,6H2,1H3,(H,14,19)
InChIKeySRCYUVWOOUOVRV-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.53
Rot. Bonds4

About 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione

7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 106405502) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID106405502
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESCCOc1cccc2c1[nH]c(=S)n2Cc1ncon1
InChIInChI=1S/C12H12N4O2S/c1-2-17-9-5-3-4-8-11(9)14-12(19)16(8)6-10-13-7-18-15-10/h3-5,7H,2,6H2,1H3,(H,14,19)
InChIKeySRCYUVWOOUOVRV-UHFFFAOYSA-N
XLogP2.53
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione (CID 106405502) is 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione is CCOc1cccc2c1[nH]c(=S)n2Cc1ncon1.
What is the InChIKey of 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is SRCYUVWOOUOVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-2-17-9-5-3-4-8-11(9)14-12(19)16(8)6-10-13-7-18-15-10/h3-5,7H,2,6H2,1H3,(H,14,19).
What are the key properties of 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione?
7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 276.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-3-(1,2,4-oxadiazol-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 106405502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).