1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H12Cl3F3N4S — CID 2172579

IUPAC1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C18H12Cl3F3N4S/c19-11-6-5-10(13(20)7-11)8-28-9-14(21)16(27-28)26-17(29)25-15-4-2-1-3-12(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29)
InChIKeyQGZUJTSIUUOIFD-UHFFFAOYSA-N
MW479.74 g/mol
LogP6.72
Rot. Bonds4

About 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2172579) has the molecular formula C18H12Cl3F3N4S and a molecular weight of 479.74 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2172579
Molecular FormulaC18H12Cl3F3N4S
Molecular Weight479.74 g/mol
Exact Mass477.98
IUPAC Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C18H12Cl3F3N4S/c19-11-6-5-10(13(20)7-11)8-28-9-14(21)16(27-28)26-17(29)25-15-4-2-1-3-12(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29)
InChIKeyQGZUJTSIUUOIFD-UHFFFAOYSA-N
XLogP6.72
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.74
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(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-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2172579) is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is QGZUJTSIUUOIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3F3N4S/c19-11-6-5-10(13(20)7-11)8-28-9-14(21)16(27-28)26-17(29)25-15-4-2-1-3-12(15)18(22,23)24/h1-7,9H,8H2,(H2,25,26,27,29).
What are the key properties of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 479.74 g/mol, XLogP of 6.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2172579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).