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

C13H12ClF3N4S — CID 971195

IUPAC1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H12ClF3N4S/c14-9-7-19-21(8-9)6-5-18-12(22)20-11-4-2-1-3-10(11)13(15,16)17/h1-4,7-8H,5-6H2,(H2,18,20,22)
InChIKeyDOQCVBHZMSVKTA-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.54
Rot. Bonds4

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

1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 971195) has the molecular formula C13H12ClF3N4S and a molecular weight of 348.78 g/mol. Its IUPAC name is 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID971195
Molecular FormulaC13H12ClF3N4S
Molecular Weight348.78 g/mol
Exact Mass348.04
IUPAC Name1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)NCCn1cc(Cl)cn1
InChIInChI=1S/C13H12ClF3N4S/c14-9-7-19-21(8-9)6-5-18-12(22)20-11-4-2-1-3-10(11)13(15,16)17/h1-4,7-8H,5-6H2,(H2,18,20,22)
InChIKeyDOQCVBHZMSVKTA-UHFFFAOYSA-N
XLogP3.54
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.54
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

N-(4-sec-butylphenyl)-N'-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]thiourea
CID 2957739
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-{3-[(4-Chloro-1H-pyrazol-1-YL)methyl]phenyl}-N'-methylthiourea
CID 971053
1-(4-fluorobenzyl)-3-[3-(1H-pyrazol-1-ylmethyl)phenyl]thiourea
CID 970237
1-(2,4-difluorophenyl)-3-[4-(1H-pyrazol-1-yl)benzyl]thiourea
CID 971576
1-cyclohexyl-3-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]thiourea
CID 978055
1-[(1,3-diphenyl-1H-pyrazol-4-yl)methyl]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1295858
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
1-{3-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2207996
4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 2208715
1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-3-(2,4-difluorophenyl)thiourea
CID 2209259

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 971195) is 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)NCCn1cc(Cl)cn1.
What is the InChIKey of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is DOQCVBHZMSVKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4S/c14-9-7-19-21(8-9)6-5-18-12(22)20-11-4-2-1-3-10(11)13(15,16)17/h1-4,7-8H,5-6H2,(H2,18,20,22).
What are the key properties of 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 348.78 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloropyrazol-1-yl)ethyl]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 971195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).