1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

C11H17F3N4OS — CID 19445996

IUPAC1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N4OS/c1-2-3-4-15-10(20)17-9-5-16-18(6-9)8-19-7-11(12,13)14/h5-6H,2-4,7-8H2,1H3,(H2,15,17,20)
InChIKeyJIPAQVDFCFFPSS-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.51
Rot. Bonds7

About 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea

1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445996) has the molecular formula C11H17F3N4OS and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445996
Molecular FormulaC11H17F3N4OS
Molecular Weight310.35 g/mol
Exact Mass310.11
IUPAC Name1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
SMILESCCCCNC(=S)Nc1cnn(COCC(F)(F)F)c1
InChIInChI=1S/C11H17F3N4OS/c1-2-3-4-15-10(20)17-9-5-16-18(6-9)8-19-7-11(12,13)14/h5-6H,2-4,7-8H2,1H3,(H2,15,17,20)
InChIKeyJIPAQVDFCFFPSS-UHFFFAOYSA-N
XLogP2.51
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butyl-3-[1-(2-methoxyethyl)pyrazol-4-yl]thiourea
CID 113226469
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(2-methoxyethyl)thiourea
CID 19445962
1-(3-ethoxypropyl)-3-(1-ethylpyrazol-4-yl)thiourea
CID 115590234
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea
CID 19446013
1-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 19474461
4-chloro-1-ethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477423
1-cyclohexyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]urea
CID 19449764
1-(3-ethoxypropyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344331
1-propyl-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344336
1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343891
2-(5-methylpyrazol-1-yl)-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]propanamide
CID 19537438

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea (CID 19445996) is 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is CCCCNC(=S)Nc1cnn(COCC(F)(F)F)c1.
What is the InChIKey of 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is JIPAQVDFCFFPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4OS/c1-2-3-4-15-10(20)17-9-5-16-18(6-9)8-19-7-11(12,13)14/h5-6H,2-4,7-8H2,1H3,(H2,15,17,20).
What are the key properties of 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea?
1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 310.35 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).