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

C17H14F2N4S — CID 19677176

IUPAC1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1ccc(Cn2cc(NC(=S)Nc3cccc(F)c3)cn2)cc1
InChIInChI=1S/C17H14F2N4S/c18-13-6-4-12(5-7-13)10-23-11-16(9-20-23)22-17(24)21-15-3-1-2-14(19)8-15/h1-9,11H,10H2,(H2,21,22,24)
InChIKeyIEBSIAANOKFMPJ-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.02
Rot. Bonds4

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

1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19677176) has the molecular formula C17H14F2N4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19677176
Molecular FormulaC17H14F2N4S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Name1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1ccc(Cn2cc(NC(=S)Nc3cccc(F)c3)cn2)cc1
InChIInChI=1S/C17H14F2N4S/c18-13-6-4-12(5-7-13)10-23-11-16(9-20-23)22-17(24)21-15-3-1-2-14(19)8-15/h1-9,11H,10H2,(H2,21,22,24)
InChIKeyIEBSIAANOKFMPJ-UHFFFAOYSA-N
XLogP4.02
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.02
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-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344082
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 4777531
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344128
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-(3-fluorophenyl)-3-[1-(pyridin-4-ylmethyl)pyrazol-4-yl]urea
CID 51103649
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 19342544
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19676751

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19677176) is 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is Fc1ccc(Cn2cc(NC(=S)Nc3cccc(F)c3)cn2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is IEBSIAANOKFMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4S/c18-13-6-4-12(5-7-13)10-23-11-16(9-20-23)22-17(24)21-15-3-1-2-14(19)8-15/h1-9,11H,10H2,(H2,21,22,24).
What are the key properties of 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 344.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19677176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).