3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione

C20H20N4O2S — CID 143412206

IUPAC3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
SMILESCCc1cc(-c2c[nH]c(=S)n2-c2ccc3ncn(CC)c3c2)c(O)cc1O
InChIInChI=1S/C20H20N4O2S/c1-3-12-7-14(19(26)9-18(12)25)17-10-21-20(27)24(17)13-5-6-15-16(8-13)23(4-2)11-22-15/h5-11,25-26H,3-4H2,1-2H3,(H,21,27)
InChIKeyHXGRNFMYEROCQO-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.55
Rot. Bonds4

About 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione

3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione (PubChem CID 143412206) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
PubChem CID143412206
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione
SMILESCCc1cc(-c2c[nH]c(=S)n2-c2ccc3ncn(CC)c3c2)c(O)cc1O
InChIInChI=1S/C20H20N4O2S/c1-3-12-7-14(19(26)9-18(12)25)17-10-21-20(27)24(17)13-5-6-15-16(8-13)23(4-2)11-22-15/h5-11,25-26H,3-4H2,1-2H3,(H,21,27)
InChIKeyHXGRNFMYEROCQO-UHFFFAOYSA-N
XLogP4.55
TPSA79.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione (CID 143412206) is 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione is CCc1cc(-c2c[nH]c(=S)n2-c2ccc3ncn(CC)c3c2)c(O)cc1O.
What is the InChIKey of 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione?
The InChIKey is HXGRNFMYEROCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-12-7-14(19(26)9-18(12)25)17-10-21-20(27)24(17)13-5-6-15-16(8-13)23(4-2)11-22-15/h5-11,25-26H,3-4H2,1-2H3,(H,21,27).
What are the key properties of 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione?
3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione has a molecular weight of 380.47 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylbenzimidazol-5-yl)-4-(5-ethyl-2,4-dihydroxyphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 143412206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).