1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea

C16H18BrF3N4S — CID 2208318

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1nn(CCCNC(=S)Nc2ccccc2C(F)(F)F)c(C)c1Br
InChIInChI=1S/C16H18BrF3N4S/c1-10-14(17)11(2)24(23-10)9-5-8-21-15(25)22-13-7-4-3-6-12(13)16(18,19)20/h3-4,6-7H,5,8-9H2,1-2H3,(H2,21,22,25)
InChIKeyOQNUYELMZZBZRZ-UHFFFAOYSA-N
MW435.31 g/mol
LogP4.66
Rot. Bonds5

About 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2208318) has the molecular formula C16H18BrF3N4S and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2208318
Molecular FormulaC16H18BrF3N4S
Molecular Weight435.31 g/mol
Exact Mass434.04
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCc1nn(CCCNC(=S)Nc2ccccc2C(F)(F)F)c(C)c1Br
InChIInChI=1S/C16H18BrF3N4S/c1-10-14(17)11(2)24(23-10)9-5-8-21-15(25)22-13-7-4-3-6-12(13)16(18,19)20/h3-4,6-7H,5,8-9H2,1-2H3,(H2,21,22,25)
InChIKeyOQNUYELMZZBZRZ-UHFFFAOYSA-N
XLogP4.66
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 54.66
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-(Trifluoromethyl)phenyl]-3-[2-(1,3,5-trimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 16028480
1-[3-(Trifluoromethyl)phenyl]-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
CID 971454
1-[(1-ethyl-1H-pyrazol-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2206684
1-[2-(4-bromo-1H-pyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2206714
4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 2208715
1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2209260
1-Cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 2211968
1-[1-(1,5-Dimethylpyrazol-4-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2955652
1-(4-Bromo-2-fluorophenyl)-3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)ethyl]urea
CID 20964005
1-(4-Bromo-2-fluorophenyl)-3-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)methyl]urea
CID 20964126
1-[[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]methyl]-3-phenylthiourea
CID 140157228
N-[[3,5-bis(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]methyl]-2-methylaniline
CID 153864003

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2208318) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea is Cc1nn(CCCNC(=S)Nc2ccccc2C(F)(F)F)c(C)c1Br.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OQNUYELMZZBZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF3N4S/c1-10-14(17)11(2)24(23-10)9-5-8-21-15(25)22-13-7-4-3-6-12(13)16(18,19)20/h3-4,6-7H,5,8-9H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 435.31 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2208318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).