1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

C17H19F5N4OS — CID 19334227

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(OC(F)F)c1
InChIInChI=1S/C17H19F5N4OS/c1-10-4-5-12(13(8-10)27-15(18)19)24-16(28)23-6-3-7-26-11(2)9-14(25-26)17(20,21)22/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,23,24,28)
InChIKeyVKMLJSDLZQFNKK-UHFFFAOYSA-N
MW422.42 g/mol
LogP4.50
Rot. Bonds7

About 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea

1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334227) has the molecular formula C17H19F5N4OS and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334227
Molecular FormulaC17H19F5N4OS
Molecular Weight422.42 g/mol
Exact Mass422.12
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(OC(F)F)c1
InChIInChI=1S/C17H19F5N4OS/c1-10-4-5-12(13(8-10)27-15(18)19)24-16(28)23-6-3-7-26-11(2)9-14(25-26)17(20,21)22/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,23,24,28)
InChIKeyVKMLJSDLZQFNKK-UHFFFAOYSA-N
XLogP4.50
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334201
1-(2,4-difluorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 17266651
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-phenylthiourea
CID 19334188
1-butan-2-yl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334205
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445654
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572998
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19403624
1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
CID 2172587
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19334160
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342489
1-(4-chlorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19333992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334227) is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(OC(F)F)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is VKMLJSDLZQFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N4OS/c1-10-4-5-12(13(8-10)27-15(18)19)24-16(28)23-6-3-7-26-11(2)9-14(25-26)17(20,21)22/h4-5,8-9,15H,3,6-7H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 422.42 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).