1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea

C19H16Cl2F2N4S — CID 19679277

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C19H16Cl2F2N4S/c1-10-18(25-19(28)24-17-7-6-12(22)8-16(17)23)11(2)27(26-10)9-13-14(20)4-3-5-15(13)21/h3-8H,9H2,1-2H3,(H2,24,25,28)
InChIKeyKATJQWLRKLYMBW-UHFFFAOYSA-N
MW441.33 g/mol
LogP5.94
Rot. Bonds4

About 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea

1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea (PubChem CID 19679277) has the molecular formula C19H16Cl2F2N4S and a molecular weight of 441.33 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
PubChem CID19679277
Molecular FormulaC19H16Cl2F2N4S
Molecular Weight441.33 g/mol
Exact Mass440.04
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C19H16Cl2F2N4S/c1-10-18(25-19(28)24-17-7-6-12(22)8-16(17)23)11(2)27(26-10)9-13-14(20)4-3-5-15(13)21/h3-8H,9H2,1-2H3,(H2,24,25,28)
InChIKeyKATJQWLRKLYMBW-UHFFFAOYSA-N
XLogP5.94
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.33
LogP ≤ 55.94
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-(2,4-difluorophenyl)-3-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 17374611
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,3-dimethylpyrazol-4-yl)thiourea
CID 19342860
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-methylthiourea
CID 19342999
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19343005
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342779
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19343007
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-ethylphenyl)thiourea
CID 19342997
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401309
1-(2,5-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342464
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-fluorophenyl)thiourea
CID 19677783
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343544
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea (CID 19679277) is 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is KATJQWLRKLYMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F2N4S/c1-10-18(25-19(28)24-17-7-6-12(22)8-16(17)23)11(2)27(26-10)9-13-14(20)4-3-5-15(13)21/h3-8H,9H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea?
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea has a molecular weight of 441.33 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 19679277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).