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

C17H21F3N4S — CID 19334201

IUPAC1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(C)c1
InChIInChI=1S/C17H21F3N4S/c1-11-5-6-14(12(2)9-11)22-16(25)21-7-4-8-24-13(3)10-15(23-24)17(18,19)20/h5-6,9-10H,4,7-8H2,1-3H3,(H2,21,22,25)
InChIKeyDXNNEHHTAWHUQF-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.20
Rot. Bonds5

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

1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (PubChem CID 19334201) has the molecular formula C17H21F3N4S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
PubChem CID19334201
Molecular FormulaC17H21F3N4S
Molecular Weight370.44 g/mol
Exact Mass370.14
IUPAC Name1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
SMILESCc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(C)c1
InChIInChI=1S/C17H21F3N4S/c1-11-5-6-14(12(2)9-11)22-16(25)21-7-4-8-24-13(3)10-15(23-24)17(18,19)20/h5-6,9-10H,4,7-8H2,1-3H3,(H2,21,22,25)
InChIKeyDXNNEHHTAWHUQF-UHFFFAOYSA-N
XLogP4.20
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334227
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-(4-chlorophenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]urea
CID 19333992
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334230
3-[(2,4-dimethylphenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzamide
CID 19295755
1-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19333996
1-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-[(4-methylphenyl)methyl]thiourea
CID 17300729
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]cyclopentanecarboxamide
CID 35290168
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(2,4-dimethylphenyl)thiourea
CID 94087664
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiophene-2-carboxamide
CID 2225442

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea (CID 19334201) is 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is Cc1ccc(NC(=S)NCCCn2nc(C(F)(F)F)cc2C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
The InChIKey is DXNNEHHTAWHUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4S/c1-11-5-6-14(12(2)9-11)22-16(25)21-7-4-8-24-13(3)10-15(23-24)17(18,19)20/h5-6,9-10H,4,7-8H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea?
1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea has a molecular weight of 370.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea is sourced from PubChem (CID 19334201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).