3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione

C12H15N3OS — CID 2133313

IUPAC3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CN1CCOCC1
InChIInChI=1S/C12H15N3OS/c17-12-13-10-3-1-2-4-11(10)15(12)9-14-5-7-16-8-6-14/h1-4H,5-9H2,(H,13,17)
InChIKeyPBKJTNMQGNCQEY-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.99
Rot. Bonds2

About 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione

3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 2133313) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID2133313
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CN1CCOCC1
InChIInChI=1S/C12H15N3OS/c17-12-13-10-3-1-2-4-11(10)15(12)9-14-5-7-16-8-6-14/h1-4H,5-9H2,(H,13,17)
InChIKeyPBKJTNMQGNCQEY-UHFFFAOYSA-N
XLogP1.99
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.99
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 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione (CID 2133313) is 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1CN1CCOCC1.
What is the InChIKey of 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is PBKJTNMQGNCQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c17-12-13-10-3-1-2-4-11(10)15(12)9-14-5-7-16-8-6-14/h1-4H,5-9H2,(H,13,17).
What are the key properties of 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione?
3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 249.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(morpholin-4-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 2133313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).