1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea

C22H19ClN4OS — CID 4306916

IUPAC1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccccc1Cl
InChIInChI=1S/C22H19ClN4OS/c23-17-10-4-7-13-20(17)28-15-14-27-19-12-6-5-11-18(19)25-21(27)26-22(29)24-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,24,25,26,29)
InChIKeyFMMHFWAHLGKVQS-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.58
Rot. Bonds6

About 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea

1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea (PubChem CID 4306916) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea
PubChem CID4306916
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea
SMILESS=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccccc1Cl
InChIInChI=1S/C22H19ClN4OS/c23-17-10-4-7-13-20(17)28-15-14-27-19-12-6-5-11-18(19)25-21(27)26-22(29)24-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,24,25,26,29)
InChIKeyFMMHFWAHLGKVQS-UHFFFAOYSA-N
XLogP5.58
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]propan-2-ol
CID 19242241
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
N-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]acetamide
CID 807389
1-(2-phenoxyethyl)-N-phenylbenzimidazol-2-amine
CID 751751
2-[[1-[2-(2,4-dichlorophenoxy)ethyl]benzimidazol-2-yl]amino]ethanol
CID 166184268
N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-2-methylpropanamide
CID 17006243
N-[(2-chlorophenyl)methyl]-1-(2-phenoxyethyl)benzimidazol-2-amine
CID 68541525
[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]-phenylmethanol
CID 4898002
N-[2-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16978497
2-[1-[3-(2-chlorophenoxy)propyl]benzimidazol-2-yl]ethanol
CID 17027835
N-[[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 16971451
1-(1-benzylbenzimidazol-2-yl)-3-(4-sulfamoylphenyl)thiourea
CID 139841650

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea?
The IUPAC name of 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea (CID 4306916) is 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea?
The canonical SMILES for 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea is S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccccc1Cl.
What is the InChIKey of 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea?
The InChIKey is FMMHFWAHLGKVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-17-10-4-7-13-20(17)28-15-14-27-19-12-6-5-11-18(19)25-21(27)26-22(29)24-16-8-2-1-3-9-16/h1-13H,14-15H2,(H2,24,25,26,29).
What are the key properties of 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea?
1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea has a molecular weight of 422.94 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-chlorophenoxy)ethyl]benzimidazol-2-yl]-3-phenylthiourea is sourced from PubChem (CID 4306916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).