4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione

C11H13N3OS — CID 134811495

IUPAC4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2cccc(N3CCOCC3)c2[nH]1
InChIInChI=1S/C11H13N3OS/c16-11-12-8-2-1-3-9(10(8)13-11)14-4-6-15-7-5-14/h1-3H,4-7H2,(H2,12,13,16)
InChIKeyMVQXAIJDSGMOKZ-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.06
Rot. Bonds1

About 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione

4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione (PubChem CID 134811495) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione
PubChem CID134811495
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione
SMILESS=c1[nH]c2cccc(N3CCOCC3)c2[nH]1
InChIInChI=1S/C11H13N3OS/c16-11-12-8-2-1-3-9(10(8)13-11)14-4-6-15-7-5-14/h1-3H,4-7H2,(H2,12,13,16)
InChIKeyMVQXAIJDSGMOKZ-UHFFFAOYSA-N
XLogP2.06
TPSA44.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione (CID 134811495) is 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione is S=c1[nH]c2cccc(N3CCOCC3)c2[nH]1.
What is the InChIKey of 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is MVQXAIJDSGMOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c16-11-12-8-2-1-3-9(10(8)13-11)14-4-6-15-7-5-14/h1-3H,4-7H2,(H2,12,13,16).
What are the key properties of 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione?
4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 235.31 g/mol, XLogP of 2.06, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 134811495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).