1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea

C18H17FN4S — CID 970237

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2cccc(Cn3cccn3)c2)cc1
InChIInChI=1S/C18H17FN4S/c19-16-7-5-14(6-8-16)12-20-18(24)22-17-4-1-3-15(11-17)13-23-10-2-9-21-23/h1-11H,12-13H2,(H2,20,22,24)
InChIKeySLWQLAMHZSEUPS-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.56
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea

1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea (PubChem CID 970237) has the molecular formula C18H17FN4S and a molecular weight of 340.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
PubChem CID970237
Molecular FormulaC18H17FN4S
Molecular Weight340.43 g/mol
Exact Mass340.12
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2cccc(Cn3cccn3)c2)cc1
InChIInChI=1S/C18H17FN4S/c19-16-7-5-14(6-8-16)12-20-18(24)22-17-4-1-3-15(11-17)13-23-10-2-9-21-23/h1-11H,12-13H2,(H2,20,22,24)
InChIKeySLWQLAMHZSEUPS-UHFFFAOYSA-N
XLogP3.56
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.56
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-(3,5-dimethylphenyl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 17284941
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea
CID 17375195
5-(4-fluorophenyl)-N-[3-(pyrazol-1-ylmethyl)phenyl]thiophene-2-carboxamide
CID 55612844
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
N-[2-(4-fluorophenyl)ethyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
CID 55629850
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574660
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]urea
CID 51102569
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]thiourea
CID 4533202
2-amino-N-[3-(pyrazol-1-ylmethyl)phenyl]acetamide
CID 43697313
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-[(4-fluorophenyl)methyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100635319
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea (CID 970237) is 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea is Fc1ccc(CNC(=S)Nc2cccc(Cn3cccn3)c2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea?
The InChIKey is SLWQLAMHZSEUPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4S/c19-16-7-5-14(6-8-16)12-20-18(24)22-17-4-1-3-15(11-17)13-23-10-2-9-21-23/h1-11H,12-13H2,(H2,20,22,24).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea?
1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea has a molecular weight of 340.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(pyrazol-1-ylmethyl)phenyl]thiourea is sourced from PubChem (CID 970237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).