1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea

C21H17ClN2OS — CID 100639453

IUPAC1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17ClN2OS/c1-14-7-10-17(11-8-14)23-21(26)24-19-12-9-16(22)13-18(19)20(25)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,26)
InChIKeySTBKEBINYQAYRQ-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.69
Rot. Bonds4

About 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea

1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea (PubChem CID 100639453) has the molecular formula C21H17ClN2OS and a molecular weight of 380.90 g/mol. Its IUPAC name is 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
PubChem CID100639453
Molecular FormulaC21H17ClN2OS
Molecular Weight380.90 g/mol
Exact Mass380.08
IUPAC Name1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H17ClN2OS/c1-14-7-10-17(11-8-14)23-21(26)24-19-12-9-16(22)13-18(19)20(25)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,26)
InChIKeySTBKEBINYQAYRQ-UHFFFAOYSA-N
XLogP5.69
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea (CID 100639453) is 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea?
The InChIKey is STBKEBINYQAYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2OS/c1-14-7-10-17(11-8-14)23-21(26)24-19-12-9-16(22)13-18(19)20(25)15-5-3-2-4-6-15/h2-13H,1H3,(H2,23,24,26).
What are the key properties of 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea?
1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea has a molecular weight of 380.90 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzoyl-4-chlorophenyl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 100639453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).