1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea

C16H14Cl2N2OS — CID 1298618

IUPAC1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2N2OS/c1-10(21)11-3-6-14(7-4-11)20-16(22)19-9-12-2-5-13(17)8-15(12)18/h2-8H,9H2,1H3,(H2,19,20,22)
InChIKeyVJNNEMJBSIAXJB-UHFFFAOYSA-N
MW353.27 g/mol
LogP4.68
Rot. Bonds4

About 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea

1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea (PubChem CID 1298618) has the molecular formula C16H14Cl2N2OS and a molecular weight of 353.27 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
PubChem CID1298618
Molecular FormulaC16H14Cl2N2OS
Molecular Weight353.27 g/mol
Exact Mass352.02
IUPAC Name1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C16H14Cl2N2OS/c1-10(21)11-3-6-14(7-4-11)20-16(22)19-9-12-2-5-13(17)8-15(12)18/h2-8H,9H2,1H3,(H2,19,20,22)
InChIKeyVJNNEMJBSIAXJB-UHFFFAOYSA-N
XLogP4.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea (CID 1298618) is 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea is CC(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
The InChIKey is VJNNEMJBSIAXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2OS/c1-10(21)11-3-6-14(7-4-11)20-16(22)19-9-12-2-5-13(17)8-15(12)18/h2-8H,9H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea?
1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea has a molecular weight of 353.27 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[(2,4-dichlorophenyl)methyl]thiourea is sourced from PubChem (CID 1298618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).