5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione

C13H8Cl2N2O2S — CID 58710218

IUPAC5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione
SMILESOc1cc(Cl)ccc1Oc1cc2[nH]c(=S)[nH]c2cc1Cl
InChIInChI=1S/C13H8Cl2N2O2S/c14-6-1-2-11(10(18)3-6)19-12-5-9-8(4-7(12)15)16-13(20)17-9/h1-5,18H,(H2,16,17,20)
InChIKeyUWCXUOSMSGHKJB-UHFFFAOYSA-N
MW327.19 g/mol
LogP5.03
Rot. Bonds2

About 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione

5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione (PubChem CID 58710218) has the molecular formula C13H8Cl2N2O2S and a molecular weight of 327.19 g/mol. Its IUPAC name is 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione.

Molecular Properties

Compound Name5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione
PubChem CID58710218
Molecular FormulaC13H8Cl2N2O2S
Molecular Weight327.19 g/mol
Exact Mass325.97
IUPAC Name5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione
SMILESOc1cc(Cl)ccc1Oc1cc2[nH]c(=S)[nH]c2cc1Cl
InChIInChI=1S/C13H8Cl2N2O2S/c14-6-1-2-11(10(18)3-6)19-12-5-9-8(4-7(12)15)16-13(20)17-9/h1-5,18H,(H2,16,17,20)
InChIKeyUWCXUOSMSGHKJB-UHFFFAOYSA-N
XLogP5.03
TPSA61.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.19
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Chloro-6-(2,3-dichlorophenoxy)-1H-benzimidazole-2-thiol
CID 4414182
1-[2-Chloro-5-(2,4-dichloro-phenoxy)-4-hydroxy-phenyl]-3-(4-fluoro-phenyl)-thiourea
CID 16117958
1-[2-Chloro-5-(2,4-dichlorophenoxy)-4-hydroxyphenyl]-3-(4-methoxyphenyl)thiourea
CID 16117959
5-Chloro-6-(2,4-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
CID 20337894
4-Chloro-5-(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
CID 141206395
5-Chloro-6-phenoxy-1,3-dihydrobenzimidazol-2-one
CID 144737861
5-Chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione;6-(4-chloro-2-hydroxyphenoxy)naphthalen-2-ol
CID 161271286
5,6-Bis(2,3-dichlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
CID 10344727
5-(4-Chlorophenoxy)-1,3-dihydrobenzimidazole-2-thione
CID 13515499
6-chloro-3-(3,4-dimethoxyphenyl)-1H-benzimidazole-2-thione
CID 43659381
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-benzimidazole-2-thione
CID 43659436
5-Chloro-6-ethoxy-1,3-dihydro-2H-benzimidazole-2-thione
CID 71328035

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione?
The IUPAC name of 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione (CID 58710218) is 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione.
What is the SMILES notation for 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione?
The canonical SMILES for 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione is Oc1cc(Cl)ccc1Oc1cc2[nH]c(=S)[nH]c2cc1Cl.
What is the InChIKey of 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione?
The InChIKey is UWCXUOSMSGHKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2N2O2S/c14-6-1-2-11(10(18)3-6)19-12-5-9-8(4-7(12)15)16-13(20)17-9/h1-5,18H,(H2,16,17,20).
What are the key properties of 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione?
5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione has a molecular weight of 327.19 g/mol, XLogP of 5.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(4-chloro-2-hydroxyphenoxy)-1,3-dihydrobenzimidazole-2-thione is sourced from PubChem (CID 58710218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).