4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione

C15H21N3OS — CID 115551687

IUPAC4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCCN3CCOCC3)c12
InChIInChI=1S/C15H21N3OS/c1-12-4-2-5-13-14(12)18(15(20)16-13)7-3-6-17-8-10-19-11-9-17/h2,4-5H,3,6-11H2,1H3,(H,16,20)
InChIKeyWKUBQQSQRUJJDN-UHFFFAOYSA-N
MW291.42 g/mol
LogP2.73
Rot. Bonds4

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

4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione (PubChem CID 115551687) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione
PubChem CID115551687
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione
SMILESCc1cccc2[nH]c(=S)n(CCCN3CCOCC3)c12
InChIInChI=1S/C15H21N3OS/c1-12-4-2-5-13-14(12)18(15(20)16-13)7-3-6-17-8-10-19-11-9-17/h2,4-5H,3,6-11H2,1H3,(H,16,20)
InChIKeyWKUBQQSQRUJJDN-UHFFFAOYSA-N
XLogP2.73
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-3-(2-pyrrolidin-1-ylethyl)-1H-benzimidazole-2-thione
CID 115551886
4-methyl-3-octyl-1H-benzimidazole-2-thione
CID 115569099
4-methyl-3-(2-thiophen-2-ylethyl)-1H-benzimidazole-2-thione
CID 115551591
4-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-benzimidazole-2-thione
CID 115551819
4-methyl-3-(3-morpholin-4-ylpropyl)-1H-imidazole-2-thione
CID 81335287
4-methyl-3-(1-propylpiperidin-4-yl)-1H-benzimidazole-2-thione
CID 115551794
1,3-dimethyl-6-(3-morpholin-4-ylpropyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79294564
4-methyl-3-[2-(1-methylpyrazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106105635
4-[2-(2,7-dimethylindol-1-yl)ethyl]morpholine
CID 19366801
N,N-dimethyl-2-(7-methyl-2-sulfanylidene-3H-benzimidazol-1-yl)acetamide
CID 113333924
3-(2-methoxy-2-methylpropyl)-4-methyl-1H-benzimidazole-2-thione
CID 104763013
4-[3-(2,7-dimethyl-1-propylindol-3-yl)propyl]morpholine
CID 170871034

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione (CID 115551687) is 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione is Cc1cccc2[nH]c(=S)n(CCCN3CCOCC3)c12.
What is the InChIKey of 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione?
The InChIKey is WKUBQQSQRUJJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12-4-2-5-13-14(12)18(15(20)16-13)7-3-6-17-8-10-19-11-9-17/h2,4-5H,3,6-11H2,1H3,(H,16,20).
What are the key properties of 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione?
4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione has a molecular weight of 291.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-morpholin-4-ylpropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 115551687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).