5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione

C17H23ClN4O2S — CID 3021758

IUPAC5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione
SMILESS=c1n(CN2CCOCC2)c2ccc(Cl)cc2n1CN1CCOCC1
InChIInChI=1S/C17H23ClN4O2S/c18-14-1-2-15-16(11-14)22(13-20-5-9-24-10-6-20)17(25)21(15)12-19-3-7-23-8-4-19/h1-2,11H,3-10,12-13H2
InChIKeyXNDUJIYDBONCOP-UHFFFAOYSA-N
MW382.92 g/mol
LogP2.41
Rot. Bonds4

About 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione

5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione (PubChem CID 3021758) has the molecular formula C17H23ClN4O2S and a molecular weight of 382.92 g/mol. Its IUPAC name is 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione
PubChem CID3021758
Molecular FormulaC17H23ClN4O2S
Molecular Weight382.92 g/mol
Exact Mass382.12
IUPAC Name5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione
SMILESS=c1n(CN2CCOCC2)c2ccc(Cl)cc2n1CN1CCOCC1
InChIInChI=1S/C17H23ClN4O2S/c18-14-1-2-15-16(11-14)22(13-20-5-9-24-10-6-20)17(25)21(15)12-19-3-7-23-8-4-19/h1-2,11H,3-10,12-13H2
InChIKeyXNDUJIYDBONCOP-UHFFFAOYSA-N
XLogP2.41
TPSA34.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.92
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione?
The IUPAC name of 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione (CID 3021758) is 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione.
What is the SMILES notation for 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione?
The canonical SMILES for 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione is S=c1n(CN2CCOCC2)c2ccc(Cl)cc2n1CN1CCOCC1.
What is the InChIKey of 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione?
The InChIKey is XNDUJIYDBONCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S/c18-14-1-2-15-16(11-14)22(13-20-5-9-24-10-6-20)17(25)21(15)12-19-3-7-23-8-4-19/h1-2,11H,3-10,12-13H2.
What are the key properties of 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione?
5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione has a molecular weight of 382.92 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione is sourced from PubChem (CID 3021758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).