1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea

C16H13ClN2O2S — CID 25098032

IUPAC1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)cc1Cl
InChIInChI=1S/C16H13ClN2O2S/c1-9-2-4-12(7-14(9)17)19-16(22)18-11-5-3-10-8-21-15(20)13(10)6-11/h2-7H,8H2,1H3,(H2,18,19,22)
InChIKeyPLIIEBLRLWYQGK-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.13
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea

1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea (PubChem CID 25098032) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
PubChem CID25098032
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)cc1Cl
InChIInChI=1S/C16H13ClN2O2S/c1-9-2-4-12(7-14(9)17)19-16(22)18-11-5-3-10-8-21-15(20)13(10)6-11/h2-7H,8H2,1H3,(H2,18,19,22)
InChIKeyPLIIEBLRLWYQGK-UHFFFAOYSA-N
XLogP4.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.13
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-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea (CID 25098032) is 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea is Cc1ccc(NC(=S)Nc2ccc3c(c2)C(=O)OC3)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
The InChIKey is PLIIEBLRLWYQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-9-2-4-12(7-14(9)17)19-16(22)18-11-5-3-10-8-21-15(20)13(10)6-11/h2-7H,8H2,1H3,(H2,18,19,22).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea?
1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea has a molecular weight of 332.81 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-(3-oxo-1H-2-benzofuran-5-yl)thiourea is sourced from PubChem (CID 25098032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).