1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea

C17H15F3N4OS — CID 19344316

IUPAC1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
SMILESFC(F)(F)c1cccc(Cn2cc(NC(=S)NCc3ccco3)cn2)c1
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)13-4-1-3-12(7-13)10-24-11-14(8-22-24)23-16(26)21-9-15-5-2-6-25-15/h1-8,11H,9-10H2,(H2,21,23,26)
InChIKeyNZNLMUYPLCVELJ-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.03
Rot. Bonds5

About 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea

1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (PubChem CID 19344316) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
PubChem CID19344316
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
SMILESFC(F)(F)c1cccc(Cn2cc(NC(=S)NCc3ccco3)cn2)c1
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)13-4-1-3-12(7-13)10-24-11-14(8-22-24)23-16(26)21-9-15-5-2-6-25-15/h1-8,11H,9-10H2,(H2,21,23,26)
InChIKeyNZNLMUYPLCVELJ-UHFFFAOYSA-N
XLogP4.03
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19343270
1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344331
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361
2,2,2-trifluoro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]acetamide
CID 19346859
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19679392
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]furan-3-carboxamide
CID 35761745
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19583437
4-chloro-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346964
4-phenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346921
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19445548

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea (CID 19344316) is 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is FC(F)(F)c1cccc(Cn2cc(NC(=S)NCc3ccco3)cn2)c1.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
The InChIKey is NZNLMUYPLCVELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c18-17(19,20)13-4-1-3-12(7-13)10-24-11-14(8-22-24)23-16(26)21-9-15-5-2-6-25-15/h1-8,11H,9-10H2,(H2,21,23,26).
What are the key properties of 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea?
1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea has a molecular weight of 380.40 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).