1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea

C19H17Cl2FN4S — CID 19677783

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)Nc1ccccc1F
InChIInChI=1S/C19H17Cl2FN4S/c1-11-18(24-19(27)23-17-6-4-3-5-16(17)22)12(2)26(25-11)10-13-7-8-14(20)9-15(13)21/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyWVULOCKJFNLKLD-UHFFFAOYSA-N
MW423.34 g/mol
LogP5.80
Rot. Bonds4

About 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea

1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea (PubChem CID 19677783) has the molecular formula C19H17Cl2FN4S and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
PubChem CID19677783
Molecular FormulaC19H17Cl2FN4S
Molecular Weight423.34 g/mol
Exact Mass422.05
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)Nc1ccccc1F
InChIInChI=1S/C19H17Cl2FN4S/c1-11-18(24-19(27)23-17-6-4-3-5-16(17)22)12(2)26(25-11)10-13-7-8-14(20)9-15(13)21/h3-9H,10H2,1-2H3,(H2,23,24,27)
InChIKeyWVULOCKJFNLKLD-UHFFFAOYSA-N
XLogP5.80
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.34
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677808
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,5-dimethylphenyl)thiourea
CID 19677805
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395237
1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19397193
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea
CID 19677881
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19344440
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464
1,1-dibenzyl-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 17025202
1-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-phenylethyl)thiourea
CID 19344384
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19334156

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea (CID 19677783) is 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea?
The InChIKey is WVULOCKJFNLKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN4S/c1-11-18(24-19(27)23-17-6-4-3-5-16(17)22)12(2)26(25-11)10-13-7-8-14(20)9-15(13)21/h3-9H,10H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea has a molecular weight of 423.34 g/mol, XLogP of 5.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 19677783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).