1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea

C16H14N2O2S — CID 25098030

IUPAC1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)c1
InChIInChI=1S/C16H14N2O2S/c1-10-3-2-4-12(7-10)17-16(21)18-13-6-5-11-9-20-15(19)14(11)8-13/h2-8H,9H2,1H3,(H2,17,18,21)
InChIKeyAJJGEERXDGDQEB-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.47
Rot. Bonds2

About 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea

1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea (PubChem CID 25098030) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea.

Molecular Properties

Compound Name1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
PubChem CID25098030
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
SMILESCc1cccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)c1
InChIInChI=1S/C16H14N2O2S/c1-10-3-2-4-12(7-10)17-16(21)18-13-6-5-11-9-20-15(19)14(11)8-13/h2-8H,9H2,1H3,(H2,17,18,21)
InChIKeyAJJGEERXDGDQEB-UHFFFAOYSA-N
XLogP3.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The IUPAC name of 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea (CID 25098030) is 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea.
What is the SMILES notation for 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The canonical SMILES for 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea is Cc1cccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)c1.
What is the InChIKey of 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The InChIKey is AJJGEERXDGDQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-10-3-2-4-12(7-10)17-16(21)18-13-6-5-11-9-20-15(19)14(11)8-13/h2-8H,9H2,1H3,(H2,17,18,21).
What are the key properties of 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea has a molecular weight of 298.37 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea is sourced from PubChem (CID 25098030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).