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

C16H15FN4OS — CID 19343270

IUPAC1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
SMILESFc1ccccc1Cn1cc(NC(=S)NCc2ccco2)cn1
InChIInChI=1S/C16H15FN4OS/c17-15-6-2-1-4-12(15)10-21-11-13(8-19-21)20-16(23)18-9-14-5-3-7-22-14/h1-8,11H,9-10H2,(H2,18,20,23)
InChIKeyANVYVPTZGNBKEO-UHFFFAOYSA-N
MW330.39 g/mol
LogP3.15
Rot. Bonds5

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

1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 19343270) has the molecular formula C16H15FN4OS and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID19343270
Molecular FormulaC16H15FN4OS
Molecular Weight330.39 g/mol
Exact Mass330.10
IUPAC Name1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
SMILESFc1ccccc1Cn1cc(NC(=S)NCc2ccco2)cn1
InChIInChI=1S/C16H15FN4OS/c17-15-6-2-1-4-12(15)10-21-11-13(8-19-21)20-16(23)18-9-14-5-3-7-22-14/h1-8,11H,9-10H2,(H2,18,20,23)
InChIKeyANVYVPTZGNBKEO-UHFFFAOYSA-N
XLogP3.15
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.15
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-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19679392
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(furan-2-ylmethyl)thiourea
CID 19397160
1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 4777293
1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344316
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 17378592
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19583437
1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343281
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19445548
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403440
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19399998
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea (CID 19343270) is 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea is Fc1ccccc1Cn1cc(NC(=S)NCc2ccco2)cn1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ANVYVPTZGNBKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4OS/c17-15-6-2-1-4-12(15)10-21-11-13(8-19-21)20-16(23)18-9-14-5-3-7-22-14/h1-8,11H,9-10H2,(H2,18,20,23).
What are the key properties of 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 330.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19343270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).