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

C18H16BrFN4OS — CID 19397395

IUPAC1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C18H16BrFN4OS/c1-25-16-5-3-2-4-15(16)21-18(26)22-17-14(19)11-24(23-17)10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H2,21,22,23,26)
InChIKeyPVQIUYFMMWSFEU-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.65
Rot. Bonds5

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

1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19397395) has the molecular formula C18H16BrFN4OS and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
PubChem CID19397395
Molecular FormulaC18H16BrFN4OS
Molecular Weight435.32 g/mol
Exact Mass434.02
IUPAC Name1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1nn(Cc2ccc(F)cc2)cc1Br
InChIInChI=1S/C18H16BrFN4OS/c1-25-16-5-3-2-4-15(16)21-18(26)22-17-14(19)11-24(23-17)10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H2,21,22,23,26)
InChIKeyPVQIUYFMMWSFEU-UHFFFAOYSA-N
XLogP4.65
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea (CID 19397395) is 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1nn(Cc2ccc(F)cc2)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is PVQIUYFMMWSFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4OS/c1-25-16-5-3-2-4-15(16)21-18(26)22-17-14(19)11-24(23-17)10-12-6-8-13(20)9-7-12/h2-9,11H,10H2,1H3,(H2,21,22,23,26).
What are the key properties of 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 435.32 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19397395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).