1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

C14H9Cl2F3N2S — CID 2803945

IUPAC1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H9Cl2F3N2S/c15-11-5-4-10(7-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyQUKWEGYBVDQTAW-UHFFFAOYSA-N
MW365.21 g/mol
LogP5.82
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2803945) has the molecular formula C14H9Cl2F3N2S and a molecular weight of 365.21 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2803945
Molecular FormulaC14H9Cl2F3N2S
Molecular Weight365.21 g/mol
Exact Mass363.98
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H9Cl2F3N2S/c15-11-5-4-10(7-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22)
InChIKeyQUKWEGYBVDQTAW-UHFFFAOYSA-N
XLogP5.82
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.21
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2803945) is 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QUKWEGYBVDQTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3N2S/c15-11-5-4-10(7-12(11)16)21-13(22)20-9-3-1-2-8(6-9)14(17,18)19/h1-7H,(H2,20,21,22).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 365.21 g/mol, XLogP of 5.82, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2803945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).