3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

C21H19N3OS — CID 11841141

IUPAC3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)o1
InChIInChI=1S/C21H19N3OS/c1-15-12-13-20(25-15)19-14-18(16-8-4-2-5-9-16)23-24(19)21(26)22-17-10-6-3-7-11-17/h2-13,19H,14H2,1H3,(H,22,26)
InChIKeyNRMHIDNCTRDDRQ-UHFFFAOYSA-N
MW361.47 g/mol
LogP5.14
Rot. Bonds3

About 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide

3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11841141) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11841141
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)o1
InChIInChI=1S/C21H19N3OS/c1-15-12-13-20(25-15)19-14-18(16-8-4-2-5-9-16)23-24(19)21(26)22-17-10-6-3-7-11-17/h2-13,19H,14H2,1H3,(H,22,26)
InChIKeyNRMHIDNCTRDDRQ-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

3-(4-Fluorophenyl)-5-(2-furyl)-1-phenyl-4,5-dihydro-1H-pyrazole
CID 2856224
5-(furan-2-yl)-1,3-diphenyl-4,5-dihydro-1H-pyrazole
CID 561651
5-(Furan-2-YL)-3-P-tolyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 11150324
5-(5-Methyl-2-furyl)-1,3-diphenyl-2-pyrazoline
CID 560996
2-[3-(4-Fluorophenyl)-1-(4-methylphenyl)-2-pyrazolin-5-yl]furan
CID 2855982
5-(furan-2-yl)-3-(2-methoxyphenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide
CID 2952193
3-(furan-2-yl)-N-phenyl-1,3,4,5,6,7-hexahydroindazole-2-carbothioamide
CID 46227933
(3S)-3-(furan-2-yl)-5-(2-hydroxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136036627
3-(furan-2-yl)-5-(4-hydroxyphenyl)-N-(3-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136066027
3-(furan-2-yl)-5-(4-hydroxyphenyl)-N-(3-methylphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136066028
3-(furan-2-yl)-5-(4-hydroxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136066037
3-(furan-2-yl)-5-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-3,4-dihydropyrazole-2-carbothioamide
CID 136066038

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide (CID 11841141) is 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is Cc1ccc(C2CC(c3ccccc3)=NN2C(=S)Nc2ccccc2)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is NRMHIDNCTRDDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-15-12-13-20(25-15)19-14-18(16-8-4-2-5-9-16)23-24(19)21(26)22-17-10-6-3-7-11-17/h2-13,19H,14H2,1H3,(H,22,26).
What are the key properties of 3-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(5-methylfuran-2-yl)-N,5-diphenyl-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-(5-methylfuran-2-yl)-N,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11841141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).