6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione

C14H18IN3OS — CID 66080114

IUPAC6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCOCC1)n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C14H18IN3OS/c1-10(9-17-4-6-19-7-5-17)18-13-3-2-11(15)8-12(13)16-14(18)20/h2-3,8,10H,4-7,9H2,1H3,(H,16,20)
InChIKeyJLWGVZMNFOBOLH-UHFFFAOYSA-N
MW403.29 g/mol
LogP3.20
Rot. Bonds3

About 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione

6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione (PubChem CID 66080114) has the molecular formula C14H18IN3OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione
PubChem CID66080114
Molecular FormulaC14H18IN3OS
Molecular Weight403.29 g/mol
Exact Mass403.02
IUPAC Name6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione
SMILESCC(CN1CCOCC1)n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C14H18IN3OS/c1-10(9-17-4-6-19-7-5-17)18-13-3-2-11(15)8-12(13)16-14(18)20/h2-3,8,10H,4-7,9H2,1H3,(H,16,20)
InChIKeyJLWGVZMNFOBOLH-UHFFFAOYSA-N
XLogP3.20
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione (CID 66080114) is 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione is CC(CN1CCOCC1)n1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione?
The InChIKey is JLWGVZMNFOBOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3OS/c1-10(9-17-4-6-19-7-5-17)18-13-3-2-11(15)8-12(13)16-14(18)20/h2-3,8,10H,4-7,9H2,1H3,(H,16,20).
What are the key properties of 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione?
6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione has a molecular weight of 403.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-3-(1-morpholin-4-ylpropan-2-yl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 66080114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).