5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione

C13H16Cl2N2OS — CID 82944297

IUPAC5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
SMILESCCCOCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H16Cl2N2OS/c1-2-5-18-6-3-4-17-12-8-10(15)9(14)7-11(12)16-13(17)19/h7-8H,2-6H2,1H3,(H,16,19)
InChIKeySCLVCCAQISVPON-UHFFFAOYSA-N
MW319.26 g/mol
LogP4.82
Rot. Bonds6

About 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione

5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione (PubChem CID 82944297) has the molecular formula C13H16Cl2N2OS and a molecular weight of 319.26 g/mol. Its IUPAC name is 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
PubChem CID82944297
Molecular FormulaC13H16Cl2N2OS
Molecular Weight319.26 g/mol
Exact Mass318.04
IUPAC Name5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
SMILESCCCOCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21
InChIInChI=1S/C13H16Cl2N2OS/c1-2-5-18-6-3-4-17-12-8-10(15)9(14)7-11(12)16-13(17)19/h7-8H,2-6H2,1H3,(H,16,19)
InChIKeySCLVCCAQISVPON-UHFFFAOYSA-N
XLogP4.82
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 54.82
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 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione (CID 82944297) is 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione is CCCOCCCn1c(=S)[nH]c2cc(Cl)c(Cl)cc21.
What is the InChIKey of 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione?
The InChIKey is SCLVCCAQISVPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2OS/c1-2-5-18-6-3-4-17-12-8-10(15)9(14)7-11(12)16-13(17)19/h7-8H,2-6H2,1H3,(H,16,19).
What are the key properties of 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione?
5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione has a molecular weight of 319.26 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 82944297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).