3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine

C14H19N3O2S — CID 66445237

IUPAC3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine
SMILESCOc1cc2nc(CC3CSCCN3)[nH]c2cc1OC
InChIInChI=1S/C14H19N3O2S/c1-18-12-6-10-11(7-13(12)19-2)17-14(16-10)5-9-8-20-4-3-15-9/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyNAWFODTZLCMVIV-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.83
Rot. Bonds4

About 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine

3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine (PubChem CID 66445237) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine.

Molecular Properties

Compound Name3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine
PubChem CID66445237
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine
SMILESCOc1cc2nc(CC3CSCCN3)[nH]c2cc1OC
InChIInChI=1S/C14H19N3O2S/c1-18-12-6-10-11(7-13(12)19-2)17-14(16-10)5-9-8-20-4-3-15-9/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyNAWFODTZLCMVIV-UHFFFAOYSA-N
XLogP1.83
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine?
The IUPAC name of 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine (CID 66445237) is 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine.
What is the SMILES notation for 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine?
The canonical SMILES for 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine is COc1cc2nc(CC3CSCCN3)[nH]c2cc1OC.
What is the InChIKey of 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine?
The InChIKey is NAWFODTZLCMVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-18-12-6-10-11(7-13(12)19-2)17-14(16-10)5-9-8-20-4-3-15-9/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine?
3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine has a molecular weight of 293.39 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dimethoxy-1H-benzimidazol-2-yl)methyl]thiomorpholine is sourced from PubChem (CID 66445237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).