1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C13H12BrF3N4S — CID 17300291

IUPAC1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCn2cc(Br)cn2)c1
InChIInChI=1S/C13H12BrF3N4S/c14-10-7-19-21(8-10)5-4-18-12(22)20-11-3-1-2-9(6-11)13(15,16)17/h1-3,6-8H,4-5H2,(H2,18,20,22)
InChIKeyDQOFCGQYXWCIJN-UHFFFAOYSA-N
MW393.23 g/mol
LogP3.65
Rot. Bonds4

About 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 17300291) has the molecular formula C13H12BrF3N4S and a molecular weight of 393.23 g/mol. Its IUPAC name is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID17300291
Molecular FormulaC13H12BrF3N4S
Molecular Weight393.23 g/mol
Exact Mass391.99
IUPAC Name1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCn2cc(Br)cn2)c1
InChIInChI=1S/C13H12BrF3N4S/c14-10-7-19-21(8-10)5-4-18-12(22)20-11-3-1-2-9(6-11)13(15,16)17/h1-3,6-8H,4-5H2,(H2,18,20,22)
InChIKeyDQOFCGQYXWCIJN-UHFFFAOYSA-N
XLogP3.65
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
3-(4-bromopyrazol-1-yl)-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 4865431
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 39854977
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
3-(4-bromopyrazol-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 35322160
1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
1-amino-3-[2-(4-bromopyrazol-1-yl)ethyl]thiourea
CID 130563777
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19334273
N-[2-(4-bromopyrazol-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 19282910
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 17300291) is 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCCn2cc(Br)cn2)c1.
What is the InChIKey of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DQOFCGQYXWCIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N4S/c14-10-7-19-21(8-10)5-4-18-12(22)20-11-3-1-2-9(6-11)13(15,16)17/h1-3,6-8H,4-5H2,(H2,18,20,22).
What are the key properties of 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 393.23 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17300291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).