1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea

C13H14BrFN4S — CID 19580629

IUPAC1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C13H14BrFN4S/c1-2-16-13(20)17-12-10(14)8-19(18-12)7-9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H2,16,17,18,20)
InChIKeyQTILJPVKLFJRAT-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.14
Rot. Bonds4

About 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea (PubChem CID 19580629) has the molecular formula C13H14BrFN4S and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
PubChem CID19580629
Molecular FormulaC13H14BrFN4S
Molecular Weight357.25 g/mol
Exact Mass356.01
IUPAC Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C13H14BrFN4S/c1-2-16-13(20)17-12-10(14)8-19(18-12)7-9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H2,16,17,18,20)
InChIKeyQTILJPVKLFJRAT-UHFFFAOYSA-N
XLogP3.14
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.14
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-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
CID 19397160
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19397175
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19397182
ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19397174
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
(Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 19287444
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19403388
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19397193
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324914

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea?
The IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea (CID 19580629) is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea is CCNC(=S)Nc1nn(Cc2ccccc2F)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea?
The InChIKey is QTILJPVKLFJRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN4S/c1-2-16-13(20)17-12-10(14)8-19(18-12)7-9-5-3-4-6-11(9)15/h3-6,8H,2,7H2,1H3,(H2,16,17,18,20).
What are the key properties of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea?
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea has a molecular weight of 357.25 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea is sourced from PubChem (CID 19580629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).