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

C17H25ClN4O3S — CID 3021757

IUPAC5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate
SMILESO.S=c1n(CN2CCOCC2)c2ccc(Cl)cc2n1CN1CCOCC1
InChIInChI=1S/C17H23ClN4O2S.H2O/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;1H2
InChIKeyAYBYQNSFFNCXAW-UHFFFAOYSA-N
MW400.93 g/mol
LogP1.58
Rot. Bonds4

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

5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate (PubChem CID 3021757) has the molecular formula C17H25ClN4O3S and a molecular weight of 400.93 g/mol. Its IUPAC name is 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate.

Molecular Properties

Compound Name5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate
PubChem CID3021757
Molecular FormulaC17H25ClN4O3S
Molecular Weight400.93 g/mol
Exact Mass400.13
IUPAC Name5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate
SMILESO.S=c1n(CN2CCOCC2)c2ccc(Cl)cc2n1CN1CCOCC1
InChIInChI=1S/C17H23ClN4O2S.H2O/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;1H2
InChIKeyAYBYQNSFFNCXAW-UHFFFAOYSA-N
XLogP1.58
TPSA66.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 51.58
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;hydrate?
The IUPAC name of 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate (CID 3021757) is 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate.
What is the SMILES notation for 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate?
The canonical SMILES for 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate is O.S=c1n(CN2CCOCC2)c2ccc(Cl)cc2n1CN1CCOCC1.
What is the InChIKey of 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate?
The InChIKey is AYBYQNSFFNCXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O2S.H2O/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;1H2.
What are the key properties of 5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate?
5-chloro-1,3-bis(morpholin-4-ylmethyl)benzimidazole-2-thione;hydrate has a molecular weight of 400.93 g/mol, XLogP of 1.58, 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;hydrate is sourced from PubChem (CID 3021757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).