1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea

C18H15ClN2OS — CID 135376391

IUPAC1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea
SMILESCc1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cs1
InChIInChI=1S/C18H15ClN2OS/c1-12-9-14(11-23-12)13-3-2-4-17(10-13)21-18(22)20-16-7-5-15(19)6-8-16/h2-11H,1H3,(H2,20,21,22)
InChIKeyAYAACBJWHNAPHK-UHFFFAOYSA-N
MW342.85 g/mol
LogP6.02
Rot. Bonds3

About 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea

1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea (PubChem CID 135376391) has the molecular formula C18H15ClN2OS and a molecular weight of 342.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea
PubChem CID135376391
Molecular FormulaC18H15ClN2OS
Molecular Weight342.85 g/mol
Exact Mass342.06
IUPAC Name1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea
SMILESCc1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cs1
InChIInChI=1S/C18H15ClN2OS/c1-12-9-14(11-23-12)13-3-2-4-17(10-13)21-18(22)20-16-7-5-15(19)6-8-16/h2-11H,1H3,(H2,20,21,22)
InChIKeyAYAACBJWHNAPHK-UHFFFAOYSA-N
XLogP6.02
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.85
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea (CID 135376391) is 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea is Cc1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cs1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea?
The InChIKey is AYAACBJWHNAPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2OS/c1-12-9-14(11-23-12)13-3-2-4-17(10-13)21-18(22)20-16-7-5-15(19)6-8-16/h2-11H,1H3,(H2,20,21,22).
What are the key properties of 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea?
1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea has a molecular weight of 342.85 g/mol, XLogP of 6.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-(5-methylthiophen-3-yl)phenyl]urea is sourced from PubChem (CID 135376391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).