3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione

C14H10ClIN2OS — CID 66065303

IUPAC3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCOc1ccc(Cl)cc1-n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C14H10ClIN2OS/c1-19-13-5-2-8(15)6-12(13)18-11-4-3-9(16)7-10(11)17-14(18)20/h2-7H,1H3,(H,17,20)
InChIKeyTYSKIRQKVCNIFP-UHFFFAOYSA-N
MW416.67 g/mol
LogP4.95
Rot. Bonds2

About 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione

3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione (PubChem CID 66065303) has the molecular formula C14H10ClIN2OS and a molecular weight of 416.67 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
PubChem CID66065303
Molecular FormulaC14H10ClIN2OS
Molecular Weight416.67 g/mol
Exact Mass415.92
IUPAC Name3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione
SMILESCOc1ccc(Cl)cc1-n1c(=S)[nH]c2cc(I)ccc21
InChIInChI=1S/C14H10ClIN2OS/c1-19-13-5-2-8(15)6-12(13)18-11-4-3-9(16)7-10(11)17-14(18)20/h2-7H,1H3,(H,17,20)
InChIKeyTYSKIRQKVCNIFP-UHFFFAOYSA-N
XLogP4.95
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.67
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714200
3-(2,5-dichloro-4-methylphenyl)-6-iodo-1H-benzimidazole-2-thione
CID 104727527
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435
3-(3,5-dichlorophenyl)-6-iodo-1H-benzimidazole-2-thione
CID 66065495
6-iodo-3-(2,4,5-trifluorophenyl)-1H-benzimidazole-2-thione
CID 66080924
6-bromo-3-(2-methoxy-5-methylphenyl)-1H-benzimidazole-2-thione
CID 43660467
6-iodo-3-(3-methoxyphenyl)-1H-benzimidazole-2-thione
CID 66064722
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525509
3-(5-chloro-2-fluorophenyl)-6-methyl-1H-benzimidazole-2-thione
CID 43661017
3-(2,5-dichlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 43660323
6-fluoro-3-(4-iodophenyl)-5-methoxy-1H-benzimidazole-2-thione
CID 63598212
6-bromo-3-(5-bromo-2-methoxyphenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086281

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione (CID 66065303) is 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione is COc1ccc(Cl)cc1-n1c(=S)[nH]c2cc(I)ccc21.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione?
The InChIKey is TYSKIRQKVCNIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClIN2OS/c1-19-13-5-2-8(15)6-12(13)18-11-4-3-9(16)7-10(11)17-14(18)20/h2-7H,1H3,(H,17,20).
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione?
3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione has a molecular weight of 416.67 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-6-iodo-1H-benzimidazole-2-thione is sourced from PubChem (CID 66065303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).