1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

C11H14N4O2S — CID 2393080

IUPAC1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCOCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H14N4O2S/c1-17-5-4-12-11(18)13-7-2-3-8-9(6-7)15-10(16)14-8/h2-3,6H,4-5H2,1H3,(H2,12,13,18)(H2,14,15,16)
InChIKeyYNFXXYDWQRUOLU-UHFFFAOYSA-N
MW266.33 g/mol
LogP0.79
Rot. Bonds4

About 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 2393080) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID2393080
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESCOCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C11H14N4O2S/c1-17-5-4-12-11(18)13-7-2-3-8-9(6-7)15-10(16)14-8/h2-3,6H,4-5H2,1H3,(H2,12,13,18)(H2,14,15,16)
InChIKeyYNFXXYDWQRUOLU-UHFFFAOYSA-N
XLogP0.79
TPSA81.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 2393080) is 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is COCCNC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is YNFXXYDWQRUOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-17-5-4-12-11(18)13-7-2-3-8-9(6-7)15-10(16)14-8/h2-3,6H,4-5H2,1H3,(H2,12,13,18)(H2,14,15,16).
What are the key properties of 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 266.33 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 2393080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).