6-chloro-3-propyl-1H-benzimidazole-2-thione

C10H11ClN2S — CID 4868379

IUPAC6-chloro-3-propyl-1H-benzimidazole-2-thione
SMILESCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C10H11ClN2S/c1-2-5-13-9-4-3-7(11)6-8(9)12-10(13)14/h3-4,6H,2,5H2,1H3,(H,12,14)
InChIKeyURCLVBKQZRCBBS-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.76
Rot. Bonds2

About 6-chloro-3-propyl-1H-benzimidazole-2-thione

6-chloro-3-propyl-1H-benzimidazole-2-thione (PubChem CID 4868379) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 6-chloro-3-propyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-propyl-1H-benzimidazole-2-thione
PubChem CID4868379
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name6-chloro-3-propyl-1H-benzimidazole-2-thione
SMILESCCCn1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C10H11ClN2S/c1-2-5-13-9-4-3-7(11)6-8(9)12-10(13)14/h3-4,6H,2,5H2,1H3,(H,12,14)
InChIKeyURCLVBKQZRCBBS-UHFFFAOYSA-N
XLogP3.76
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-chloro-3-propyl-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-propyl-1H-benzimidazole-2-thione (CID 4868379) is 6-chloro-3-propyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-propyl-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-propyl-1H-benzimidazole-2-thione is CCCn1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-propyl-1H-benzimidazole-2-thione?
The InChIKey is URCLVBKQZRCBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c1-2-5-13-9-4-3-7(11)6-8(9)12-10(13)14/h3-4,6H,2,5H2,1H3,(H,12,14).
What are the key properties of 6-chloro-3-propyl-1H-benzimidazole-2-thione?
6-chloro-3-propyl-1H-benzimidazole-2-thione has a molecular weight of 226.73 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-propyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 4868379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).