1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea

C20H18Cl2F2N4OS — CID 19403624

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)c(OC(F)F)c1
InChIInChI=1S/C20H18Cl2F2N4OS/c1-11-3-6-16(17(7-11)29-19(23)24)25-20(30)26-18-8-12(2)28(27-18)10-13-4-5-14(21)9-15(13)22/h3-9,19H,10H2,1-2H3,(H2,25,26,27,30)
InChIKeyXSMCUANFMWIENU-UHFFFAOYSA-N
MW471.36 g/mol
LogP6.27
Rot. Bonds6

About 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea

1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea (PubChem CID 19403624) has the molecular formula C20H18Cl2F2N4OS and a molecular weight of 471.36 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
PubChem CID19403624
Molecular FormulaC20H18Cl2F2N4OS
Molecular Weight471.36 g/mol
Exact Mass470.05
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
SMILESCc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)c(OC(F)F)c1
InChIInChI=1S/C20H18Cl2F2N4OS/c1-11-3-6-16(17(7-11)29-19(23)24)25-20(30)26-18-8-12(2)28(27-18)10-13-4-5-14(21)9-15(13)22/h3-9,19H,10H2,1-2H3,(H2,25,26,27,30)
InChIKeyXSMCUANFMWIENU-UHFFFAOYSA-N
XLogP6.27
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.36
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19403625
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19393236
5-bromo-N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(difluoromethoxy)benzamide
CID 19337211
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405479
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19405505
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19403578
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19403631
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403636
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395096
1-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19343007
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19337383
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19397135

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea (CID 19403624) is 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea is Cc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3Cl)n2)c(OC(F)F)c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?
The InChIKey is XSMCUANFMWIENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4OS/c1-11-3-6-16(17(7-11)29-19(23)24)25-20(30)26-18-8-12(2)28(27-18)10-13-4-5-14(21)9-15(13)22/h3-9,19H,10H2,1-2H3,(H2,25,26,27,30).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea has a molecular weight of 471.36 g/mol, XLogP of 6.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea is sourced from PubChem (CID 19403624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).