3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

C21H19N3OS — CID 2952207

IUPAC3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H19N3OS/c1-15-9-11-16(12-10-15)18-14-19(20-8-5-13-25-20)24(23-18)21(26)22-17-6-3-2-4-7-17/h2-13,19H,14H2,1H3,(H,22,26)
InChIKeyBXDJGNOSYSCKOH-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.14
Rot. Bonds3

About 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide

3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 2952207) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID2952207
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1
InChIInChI=1S/C21H19N3OS/c1-15-9-11-16(12-10-15)18-14-19(20-8-5-13-25-20)24(23-18)21(26)22-17-6-3-2-4-7-17/h2-13,19H,14H2,1H3,(H,22,26)
InChIKeyBXDJGNOSYSCKOH-UHFFFAOYSA-N
XLogP5.14
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.14
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

(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 41084633
3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 11558289
3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide
CID 177419417
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
[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 851183
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
(3R)-5-(4-methoxyphenyl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 1330298
(2-fluorophenyl)-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 948371
5-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3146335
2-[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 7960044
N-[4-[(3R)-2-(2-chloroacetyl)-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 30886614
N-[4-[(3R)-2-butanoyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40840638

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 2952207) is 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccco3)C2)cc1.
What is the InChIKey of 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is BXDJGNOSYSCKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-15-9-11-16(12-10-15)18-14-19(20-8-5-13-25-20)24(23-18)21(26)22-17-6-3-2-4-7-17/h2-13,19H,14H2,1H3,(H,22,26).
What are the key properties of 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 361.47 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 2952207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).