1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea

C17H14F2N4S — CID 971576

IUPAC1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
SMILESFc1ccc(NC(=S)NCc2ccc(-n3cccn3)cc2)c(F)c1
InChIInChI=1S/C17H14F2N4S/c18-13-4-7-16(15(19)10-13)22-17(24)20-11-12-2-5-14(6-3-12)23-9-1-8-21-23/h1-10H,11H2,(H2,20,22,24)
InChIKeyDJTYGEYRHCQUPR-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.64
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea

1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea (PubChem CID 971576) has the molecular formula C17H14F2N4S and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
PubChem CID971576
Molecular FormulaC17H14F2N4S
Molecular Weight344.39 g/mol
Exact Mass344.09
IUPAC Name1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea
SMILESFc1ccc(NC(=S)NCc2ccc(-n3cccn3)cc2)c(F)c1
InChIInChI=1S/C17H14F2N4S/c18-13-4-7-16(15(19)10-13)22-17(24)20-11-12-2-5-14(6-3-12)23-9-1-8-21-23/h1-10H,11H2,(H2,20,22,24)
InChIKeyDJTYGEYRHCQUPR-UHFFFAOYSA-N
XLogP3.64
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 ≤ 53.64
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

5-methyl-N,1-diphenyl-1H-pyrazole-4-carbothioamide
CID 867739
(1R)-1-(3-fluorophenyl)-N-((1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)methyl)ethanamine
CID 44542629
4-Pyrazol-1-YL-benzylamine
CID 2776483
(1R)-1-phenyl-N-((1R)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)ethyl)ethanamine
CID 44543086
3-methyl-N,1-diphenyl-4-pyrazolecarbothioamide
CID 2325502
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-dimethyl-propane-1,3-diamine
CID 16187217
(1R)-N-((1R)-1-phenylethyl)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)-1-propanamine
CID 44542482
(1R)-2-methyl-N-((1R)-1-phenylethyl)-1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrazol-3-yl)-1-propanamine
CID 44543087
2-(3-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}phenyl)ethanamine
CID 56892256
N-[[1-(2,4-difluorophenyl)-3-(o-tolyl)pyrazol-4-yl]methyl]-N',N'-diethyl-propane-1,3-diamine
CID 72545821
5-(4-Aminophenyl)-3-[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbothioamide
CID 162659808
5-(4-Aminophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazole-2-carbothioamide
CID 162660921

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea (CID 971576) is 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea is Fc1ccc(NC(=S)NCc2ccc(-n3cccn3)cc2)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
The InChIKey is DJTYGEYRHCQUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4S/c18-13-4-7-16(15(19)10-13)22-17(24)20-11-12-2-5-14(6-3-12)23-9-1-8-21-23/h1-10H,11H2,(H2,20,22,24).
What are the key properties of 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea?
1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea has a molecular weight of 344.39 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(4-pyrazol-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 971576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).