1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea

C20H20F2N4OS — CID 19401183

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1cccc(Cn2ccc(NC(=S)Nc3cc(C)ccc3OC(F)F)n2)c1
InChIInChI=1S/C20H20F2N4OS/c1-13-4-3-5-15(10-13)12-26-9-8-18(25-26)24-20(28)23-16-11-14(2)6-7-17(16)27-19(21)22/h3-11,19H,12H2,1-2H3,(H2,23,24,25,28)
InChIKeyGRVAJZLRAAKQKT-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.96
Rot. Bonds6

About 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea

1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19401183) has the molecular formula C20H20F2N4OS and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19401183
Molecular FormulaC20H20F2N4OS
Molecular Weight402.47 g/mol
Exact Mass402.13
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
SMILESCc1cccc(Cn2ccc(NC(=S)Nc3cc(C)ccc3OC(F)F)n2)c1
InChIInChI=1S/C20H20F2N4OS/c1-13-4-3-5-15(10-13)12-26-9-8-18(25-26)24-20(28)23-16-11-14(2)6-7-17(16)27-19(21)22/h3-11,19H,12H2,1-2H3,(H2,23,24,25,28)
InChIKeyGRVAJZLRAAKQKT-UHFFFAOYSA-N
XLogP4.96
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.96
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-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395096
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19393236
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19401194
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342538
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572998
N-[2-(difluoromethoxy)-5-methylphenyl]-4-[(3-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574372
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19397136
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-5-methylphenyl]thiourea
CID 19403625
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
4-benzyl-N-[2-(difluoromethoxy)-5-methylphenyl]piperazine-1-carbothioamide
CID 19574253
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342916

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea (CID 19401183) is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea is Cc1cccc(Cn2ccc(NC(=S)Nc3cc(C)ccc3OC(F)F)n2)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is GRVAJZLRAAKQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4OS/c1-13-4-3-5-15(10-13)12-26-9-8-18(25-26)24-20(28)23-16-11-14(2)6-7-17(16)27-19(21)22/h3-11,19H,12H2,1-2H3,(H2,23,24,25,28).
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea?
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 402.47 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19401183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).