6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione

C13H17ClN2OS — CID 82943549

IUPAC6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
SMILESCCCOCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2OS/c1-2-7-17-8-3-6-16-12-5-4-10(14)9-11(12)15-13(16)18/h4-5,9H,2-3,6-8H2,1H3,(H,15,18)
InChIKeySXXNQNXLJRQIHU-UHFFFAOYSA-N
MW284.81 g/mol
LogP4.17
Rot. Bonds6

About 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione

6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione (PubChem CID 82943549) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
PubChem CID82943549
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
SMILESCCCOCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H17ClN2OS/c1-2-7-17-8-3-6-16-12-5-4-10(14)9-11(12)15-13(16)18/h4-5,9H,2-3,6-8H2,1H3,(H,15,18)
InChIKeySXXNQNXLJRQIHU-UHFFFAOYSA-N
XLogP4.17
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione (CID 82943549) is 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione is CCCOCCCn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione?
The InChIKey is SXXNQNXLJRQIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c1-2-7-17-8-3-6-16-12-5-4-10(14)9-11(12)15-13(16)18/h4-5,9H,2-3,6-8H2,1H3,(H,15,18).
What are the key properties of 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione?
6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione has a molecular weight of 284.81 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 82943549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).