5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione

C14H14Cl2N2S — CID 106171626

IUPAC5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)c(Cl)cc2n1CCC1=CCCC1
InChIInChI=1S/C14H14Cl2N2S/c15-10-7-12-13(8-11(10)16)18(14(19)17-12)6-5-9-3-1-2-4-9/h3,7-8H,1-2,4-6H2,(H,17,19)
InChIKeyISEZBONVHANYMT-UHFFFAOYSA-N
MW313.25 g/mol
LogP5.51
Rot. Bonds3

About 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione

5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 106171626) has the molecular formula C14H14Cl2N2S and a molecular weight of 313.25 g/mol. Its IUPAC name is 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID106171626
Molecular FormulaC14H14Cl2N2S
Molecular Weight313.25 g/mol
Exact Mass312.03
IUPAC Name5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cc(Cl)c(Cl)cc2n1CCC1=CCCC1
InChIInChI=1S/C14H14Cl2N2S/c15-10-7-12-13(8-11(10)16)18(14(19)17-12)6-5-9-3-1-2-4-9/h3,7-8H,1-2,4-6H2,(H,17,19)
InChIKeyISEZBONVHANYMT-UHFFFAOYSA-N
XLogP5.51
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.25
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 82089640
4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 107850927
5,6-dichloro-3-octyl-1H-benzimidazole-2-thione
CID 115569109
5,6-dichloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689526
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
6-chloro-3-(2-cyclopropylethyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66077899
5,6-dichloro-3-(3-propoxypropyl)-1H-benzimidazole-2-thione
CID 82944297
5,6-dichloro-3-(4-propan-2-yloxybutyl)-1H-benzimidazole-2-thione
CID 106005837

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione (CID 106171626) is 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione is S=c1[nH]c2cc(Cl)c(Cl)cc2n1CCC1=CCCC1.
What is the InChIKey of 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is ISEZBONVHANYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N2S/c15-10-7-12-13(8-11(10)16)18(14(19)17-12)6-5-9-3-1-2-4-9/h3,7-8H,1-2,4-6H2,(H,17,19).
What are the key properties of 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione?
5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 313.25 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 106171626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).