(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide

C16H13ClFN3S — CID 11674394

IUPAC(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15)16(19)22)10-3-7-13(18)8-4-10/h1-8,15H,9H2,(H2,19,22)/t15-/m0/s1
InChIKeyMRHSLKWFXGABPK-HNNXBMFYSA-N
MW333.82 g/mol
LogP3.87
Rot. Bonds2

About (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide

(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11674394) has the molecular formula C16H13ClFN3S and a molecular weight of 333.82 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11674394
Molecular FormulaC16H13ClFN3S
Molecular Weight333.82 g/mol
Exact Mass333.05
IUPAC Name(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15)16(19)22)10-3-7-13(18)8-4-10/h1-8,15H,9H2,(H2,19,22)/t15-/m0/s1
InChIKeyMRHSLKWFXGABPK-HNNXBMFYSA-N
XLogP3.87
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1497102
5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 5058774
(5R)-5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11660015
5-(4-chlorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 14956421
(5R)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 1497101
3-(4-Fluorophenyl)-5-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11602080
5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11674395
5-(4-chlorophenyl)-4-(1-phenylethyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 2945404
5-(4-chlorophenyl)-N-methyl-3-(p-tolyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2951719
5-(2-chlorophenyl)-N-methyl-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2953195
5-(4-Chlorophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524869
5-(4-Chlorophenyl)-3-naphthalen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524962

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide (CID 11674394) is (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is MRHSLKWFXGABPK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13ClFN3S/c17-12-5-1-11(2-6-12)15-9-14(20-21(15)16(19)22)10-3-7-13(18)8-4-10/h1-8,15H,9H2,(H2,19,22)/t15-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide?
(3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 333.82 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11674394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).