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

C19H18BrFN4OS — CID 19397175

IUPAC1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C19H18BrFN4OS/c1-2-26-17-10-6-5-9-16(17)22-19(27)23-18-14(20)12-25(24-18)11-13-7-3-4-8-15(13)21/h3-10,12H,2,11H2,1H3,(H2,22,23,24,27)
InChIKeyDZLZXWIPERZJJG-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.04
Rot. Bonds6

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

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 19397175) has the molecular formula C19H18BrFN4OS and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
PubChem CID19397175
Molecular FormulaC19H18BrFN4OS
Molecular Weight449.35 g/mol
Exact Mass448.04
IUPAC Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1nn(Cc2ccccc2F)cc1Br
InChIInChI=1S/C19H18BrFN4OS/c1-2-26-17-10-6-5-9-16(17)22-19(27)23-18-14(20)12-25(24-18)11-13-7-3-4-8-15(13)21/h3-10,12H,2,11H2,1H3,(H2,22,23,24,27)
InChIKeyDZLZXWIPERZJJG-UHFFFAOYSA-N
XLogP5.04
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.04
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-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
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
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
CID 19397160
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19397058
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylurea
CID 19405756
1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-methoxy-2-methylbenzamide
CID 19287650
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19397193
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(2-bromophenoxy)methyl]benzamide
CID 19287458
1-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)thiourea
CID 19676847
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea (CID 19397175) is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)Nc1nn(Cc2ccccc2F)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is DZLZXWIPERZJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrFN4OS/c1-2-26-17-10-6-5-9-16(17)22-19(27)23-18-14(20)12-25(24-18)11-13-7-3-4-8-15(13)21/h3-10,12H,2,11H2,1H3,(H2,22,23,24,27).
What are the key properties of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea?
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 449.35 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 19397175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).