3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide

C19H18FN3S — CID 70677294

IUPAC3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
SMILESC=CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C19H18FN3S/c1-2-12-21-19(24)23-18(15-8-10-16(20)11-9-15)13-17(22-23)14-6-4-3-5-7-14/h2-11,18H,1,12-13H2,(H,21,24)
InChIKeyNENULRCWGHEQNX-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.04
Rot. Bonds4

About 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide

3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 70677294) has the molecular formula C19H18FN3S and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID70677294
Molecular FormulaC19H18FN3S
Molecular Weight339.44 g/mol
Exact Mass339.12
IUPAC Name3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide
SMILESC=CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
InChIInChI=1S/C19H18FN3S/c1-2-12-21-19(24)23-18(15-8-10-16(20)11-9-15)13-17(22-23)14-6-4-3-5-7-14/h2-11,18H,1,12-13H2,(H,21,24)
InChIKeyNENULRCWGHEQNX-UHFFFAOYSA-N
XLogP4.04
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
3-(4-fluorophenyl)-N-methyl-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 70677135
5-(4-bromophenyl)-N,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 3944785
4-[3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3712844
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
4-[(3R)-3-(4-fluorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 935727
N-(4-methylphenyl)-3-[4-[2-[(4-methylphenyl)carbamothioyl]-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197680
2-[4-[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 34921074
N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197547
(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 25158089

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide (CID 70677294) is 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide is C=CCNC(=S)N1N=C(c2ccccc2)CC1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is NENULRCWGHEQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3S/c1-2-12-21-19(24)23-18(15-8-10-16(20)11-9-15)13-17(22-23)14-6-4-3-5-7-14/h2-11,18H,1,12-13H2,(H,21,24).
What are the key properties of 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide?
3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 339.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-phenyl-N-prop-2-enyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 70677294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).