(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C23H21N3OS — CID 1330298

IUPAC(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)26(25-21)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28)/t22-/m1/s1
InChIKeyPCWLUMZRHWTYSZ-JOCHJYFZSA-N
MW387.51 g/mol
LogP5.24
Rot. Bonds4

About (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide

(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 1330298) has the molecular formula C23H21N3OS and a molecular weight of 387.51 g/mol. Its IUPAC name is (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID1330298
Molecular FormulaC23H21N3OS
Molecular Weight387.51 g/mol
Exact Mass387.14
IUPAC Name(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCOc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccccc3)C2)cc1
InChIInChI=1S/C23H21N3OS/c1-27-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)26(25-21)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28)/t22-/m1/s1
InChIKeyPCWLUMZRHWTYSZ-JOCHJYFZSA-N
XLogP5.24
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.51
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(4-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7087817
5-(4-methoxyphenyl)-N-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 10905291
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
5-(4-methoxyphenyl)-3-(2-nitrophenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 102564237
3-(2-methoxyphenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 3283633
(3S)-3-(4-bromophenyl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25333821
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2924934
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
(3S)-3-[4-(dimethylamino)phenyl]-5-(4-methoxyphenyl)-N-methyl-3,4-dihydropyrazole-2-carbothioamide
CID 1291178
methyl N-(3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl)carbamate
CID 3814903
methyl N-[(3S)-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioyl]carbamate
CID 681830

Frequently Asked Questions

What is the IUPAC name of (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 1330298) is (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is COc1ccc(C2=NN(C(=S)Nc3ccccc3)[C@@H](c3ccccc3)C2)cc1.
What is the InChIKey of (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is PCWLUMZRHWTYSZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H21N3OS/c1-27-20-14-12-17(13-15-20)21-16-22(18-8-4-2-5-9-18)26(25-21)23(28)24-19-10-6-3-7-11-19/h2-15,22H,16H2,1H3,(H,24,28)/t22-/m1/s1.
What are the key properties of (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 387.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 1330298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).