3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide

C20H16N4OS2 — CID 171354989

IUPAC3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide
SMILESCC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1C(=S)Nc1ccccc1
InChIInChI=1S/C20H16N4OS2/c1-13-17(18(26)21-15-10-6-3-7-11-15)19(25)24(23-13)20-22-16(12-27-20)14-8-4-2-5-9-14/h2-12,17H,1H3,(H,21,26)
InChIKeyGVNAULKFMWERSW-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.59
Rot. Bonds4

About 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide

3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide (PubChem CID 171354989) has the molecular formula C20H16N4OS2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide
PubChem CID171354989
Molecular FormulaC20H16N4OS2
Molecular Weight392.51 g/mol
Exact Mass392.08
IUPAC Name3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide
SMILESCC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1C(=S)Nc1ccccc1
InChIInChI=1S/C20H16N4OS2/c1-13-17(18(26)21-15-10-6-3-7-11-15)19(25)24(23-13)20-22-16(12-27-20)14-8-4-2-5-9-14/h2-12,17H,1H3,(H,21,26)
InChIKeyGVNAULKFMWERSW-UHFFFAOYSA-N
XLogP4.59
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4,5-dimethyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 794169
5-methyl-4-[(2-methylphenyl)diazenyl]-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 3666747
(4R)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-3-one
CID 9499300
(4R)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-[(2-hydroxyphenyl)diazenyl]-5-methyl-4H-pyrazol-3-one
CID 135680144
(4S)-4-ethyl-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 30023824
(4S)-4-[(2-hydroxyphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 136782951
ethyl (4S)-5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carboxylate
CID 794174
(4S)-4-[(2-bromophenyl)diazenyl]-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 98119069
2-[[5-oxo-3-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazol-4-yl]-phenylmethyl]propanedinitrile
CID 3756520
(4R)-4-[(4-chlorophenyl)-[(4R)-1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]methyl]-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 99689309
4-[(4-benzoylphenyl)diazenyl]-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-4H-pyrazol-3-one
CID 3106442
ethyl 2-[(4S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-methyl-5-oxo-4H-pyrazol-4-yl]acetate
CID 98539628

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide?
The IUPAC name of 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide (CID 171354989) is 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide.
What is the SMILES notation for 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide?
The canonical SMILES for 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide is CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1C(=S)Nc1ccccc1.
What is the InChIKey of 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide?
The InChIKey is GVNAULKFMWERSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4OS2/c1-13-17(18(26)21-15-10-6-3-7-11-15)19(25)24(23-13)20-22-16(12-27-20)14-8-4-2-5-9-14/h2-12,17H,1H3,(H,21,26).
What are the key properties of 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide?
3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide has a molecular weight of 392.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-N-phenyl-1-(4-phenyl-1,3-thiazol-2-yl)-4H-pyrazole-4-carbothioamide is sourced from PubChem (CID 171354989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).