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

C16H14BrFN4OS — CID 19397160

IUPAC1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
SMILESFc1ccccc1Cn1cc(Br)c(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C16H14BrFN4OS/c17-13-10-22(9-11-4-1-2-6-14(11)18)21-15(13)20-16(24)19-8-12-5-3-7-23-12/h1-7,10H,8-9H2,(H2,19,20,21,24)
InChIKeyISFQJUGQMQBEFQ-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.91
Rot. Bonds5

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

1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 19397160) has the molecular formula C16H14BrFN4OS and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID19397160
Molecular FormulaC16H14BrFN4OS
Molecular Weight409.28 g/mol
Exact Mass408.01
IUPAC Name1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
SMILESFc1ccccc1Cn1cc(Br)c(NC(=S)NCc2ccco2)n1
InChIInChI=1S/C16H14BrFN4OS/c17-13-10-22(9-11-4-1-2-6-14(11)18)21-15(13)20-16(24)19-8-12-5-3-7-23-12/h1-7,10H,8-9H2,(H2,19,20,21,24)
InChIKeyISFQJUGQMQBEFQ-UHFFFAOYSA-N
XLogP3.91
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
CID 19397094
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19343270
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19397175
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19397182
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
1-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 19571998
(Z)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,3-diphenylprop-2-enamide
CID 19287444
1-(furan-2-ylmethyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399186
ethyl 4-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]carbamothioylamino]benzoate
CID 19397174
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324914
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-bromo-4-pyridinyl)propanamide
CID 166391477

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea (CID 19397160) is 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea is Fc1ccccc1Cn1cc(Br)c(NC(=S)NCc2ccco2)n1.
What is the InChIKey of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ISFQJUGQMQBEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN4OS/c17-13-10-22(9-11-4-1-2-6-14(11)18)21-15(13)20-16(24)19-8-12-5-3-7-23-12/h1-7,10H,8-9H2,(H2,19,20,21,24).
What are the key properties of 1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea?
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 409.28 g/mol, XLogP of 3.91, 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-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19397160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).