1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea

C17H11ClF4N4S — CID 3515615

IUPAC1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C17H11ClF4N4S/c18-13-9-11(3-6-14(13)19)25-16(27)24-10-1-4-12(5-2-10)26-15(7-8-23-26)17(20,21)22/h1-9H,(H2,24,25,27)
InChIKeyZYTDCWVVFKDJEY-UHFFFAOYSA-N
MW414.82 g/mol
LogP5.49
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea (PubChem CID 3515615) has the molecular formula C17H11ClF4N4S and a molecular weight of 414.82 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
PubChem CID3515615
Molecular FormulaC17H11ClF4N4S
Molecular Weight414.82 g/mol
Exact Mass414.03
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C17H11ClF4N4S/c18-13-9-11(3-6-14(13)19)25-16(27)24-10-1-4-12(5-2-10)26-15(7-8-23-26)17(20,21)22/h1-9H,(H2,24,25,27)
InChIKeyZYTDCWVVFKDJEY-UHFFFAOYSA-N
XLogP5.49
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.82
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea (CID 3515615) is 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea is Fc1ccc(NC(=S)Nc2ccc(-n3nccc3C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
The InChIKey is ZYTDCWVVFKDJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4S/c18-13-9-11(3-6-14(13)19)25-16(27)24-10-1-4-12(5-2-10)26-15(7-8-23-26)17(20,21)22/h1-9H,(H2,24,25,27).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea has a molecular weight of 414.82 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thiourea is sourced from PubChem (CID 3515615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).