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

C15H15N3OS — CID 11558289

IUPAC3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)CC1c1ccco1
InChIInChI=1S/C15H15N3OS/c1-16-15(20)18-13(14-8-5-9-19-14)10-12(17-18)11-6-3-2-4-7-11/h2-9,13H,10H2,1H3,(H,16,20)
InChIKeyRLCITTFXKXAXAI-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.93
Rot. Bonds2

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

3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11558289) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11558289
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1N=C(c2ccccc2)CC1c1ccco1
InChIInChI=1S/C15H15N3OS/c1-16-15(20)18-13(14-8-5-9-19-14)10-12(17-18)11-6-3-2-4-7-11/h2-9,13H,10H2,1H3,(H,16,20)
InChIKeyRLCITTFXKXAXAI-UHFFFAOYSA-N
XLogP2.93
TPSA40.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.93
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-(furan-2-yl)-5-(4-methylphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2952207
N-methyl-3,5-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 14956435
(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 41084633
3-(furan-2-yl)-5-[4-(phenylcarbamothioylamino)phenyl]-3,4-dihydropyrazole-2-carbothioamide
CID 177419417
(Z)-4-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobut-2-enoic acid
CID 98162708
(3S)-3-(3-bromophenyl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 97062367
(2-chlorophenyl)-[(3S)-3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 992022
1-[(3S)-3-(furan-2-yl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135816859
[(3S)-5-(4-bromophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 1039127
[2-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772331
1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylsulfanylethanone
CID 166182196
[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-(2-methylphenyl)methanone
CID 851183

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide (CID 11558289) is 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1N=C(c2ccccc2)CC1c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is RLCITTFXKXAXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-16-15(20)18-13(14-8-5-9-19-14)10-12(17-18)11-6-3-2-4-7-11/h2-9,13H,10H2,1H3,(H,16,20).
What are the key properties of 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide?
3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 285.37 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11558289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).