[2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea

C17H18N4O3S — CID 70506517

IUPAC[2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea
SMILESCCOc1cc(S(C)=O)ccc1-c1nc2ccc(NC(N)=O)cc2[nH]1
InChIInChI=1S/C17H18N4O3S/c1-3-24-15-9-11(25(2)23)5-6-12(15)16-20-13-7-4-10(19-17(18)22)8-14(13)21-16/h4-9H,3H2,1-2H3,(H,20,21)(H3,18,19,22)
InChIKeyVUTBTYVNRNHHKA-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.86
Rot. Bonds5

About [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea

[2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea (PubChem CID 70506517) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea.

Molecular Properties

Compound Name[2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea
PubChem CID70506517
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name[2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea
SMILESCCOc1cc(S(C)=O)ccc1-c1nc2ccc(NC(N)=O)cc2[nH]1
InChIInChI=1S/C17H18N4O3S/c1-3-24-15-9-11(25(2)23)5-6-12(15)16-20-13-7-4-10(19-17(18)22)8-14(13)21-16/h4-9H,3H2,1-2H3,(H,20,21)(H3,18,19,22)
InChIKeyVUTBTYVNRNHHKA-UHFFFAOYSA-N
XLogP2.86
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea?
The IUPAC name of [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea (CID 70506517) is [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea.
What is the SMILES notation for [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea?
The canonical SMILES for [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea is CCOc1cc(S(C)=O)ccc1-c1nc2ccc(NC(N)=O)cc2[nH]1.
What is the InChIKey of [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea?
The InChIKey is VUTBTYVNRNHHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-3-24-15-9-11(25(2)23)5-6-12(15)16-20-13-7-4-10(19-17(18)22)8-14(13)21-16/h4-9H,3H2,1-2H3,(H,20,21)(H3,18,19,22).
What are the key properties of [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea?
[2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea has a molecular weight of 358.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxy-4-methylsulfinylphenyl)-3H-benzimidazol-5-yl]urea is sourced from PubChem (CID 70506517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).