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

C17H12Cl3FN4S — CID 1296727

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1Cl
InChIInChI=1S/C17H12Cl3FN4S/c18-11-2-1-10(13(19)7-11)9-25-6-5-16(24-25)23-17(26)22-12-3-4-15(21)14(20)8-12/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyWKSRKFKQAFIZSP-UHFFFAOYSA-N
MW429.74 g/mol
LogP5.84
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 1296727) has the molecular formula C17H12Cl3FN4S and a molecular weight of 429.74 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID1296727
Molecular FormulaC17H12Cl3FN4S
Molecular Weight429.74 g/mol
Exact Mass427.98
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1Cl
InChIInChI=1S/C17H12Cl3FN4S/c18-11-2-1-10(13(19)7-11)9-25-6-5-16(24-25)23-17(26)22-12-3-4-15(21)14(20)8-12/h1-8H,9H2,(H2,22,23,24,26)
InChIKeyWKSRKFKQAFIZSP-UHFFFAOYSA-N
XLogP5.84
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.74
LogP ≤ 55.84
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-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 1296727) is 1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3Cl)n2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is WKSRKFKQAFIZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl3FN4S/c18-11-2-1-10(13(19)7-11)9-25-6-5-16(24-25)23-17(26)22-12-3-4-15(21)14(20)8-12/h1-8H,9H2,(H2,22,23,24,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 429.74 g/mol, XLogP of 5.84, 4 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-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 1296727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).