1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea

C17H18N4OS — CID 2108350

IUPAC1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H18N4OS/c1-2-22-13-9-7-12(8-10-13)19-17(23)18-11-16-20-14-5-3-4-6-15(14)21-16/h3-10H,2,11H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyZUFCRMLDMSFDRM-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.45
Rot. Bonds5

About 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea

1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea (PubChem CID 2108350) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea
PubChem CID2108350
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C17H18N4OS/c1-2-22-13-9-7-12(8-10-13)19-17(23)18-11-16-20-14-5-3-4-6-15(14)21-16/h3-10H,2,11H2,1H3,(H,20,21)(H2,18,19,23)
InChIKeyZUFCRMLDMSFDRM-UHFFFAOYSA-N
XLogP3.45
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea (CID 2108350) is 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea?
The InChIKey is ZUFCRMLDMSFDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-2-22-13-9-7-12(8-10-13)19-17(23)18-11-16-20-14-5-3-4-6-15(14)21-16/h3-10H,2,11H2,1H3,(H,20,21)(H2,18,19,23).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea?
1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea has a molecular weight of 326.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 2108350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).