3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C14H13N3S2 — CID 50998327

IUPAC3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)CC1c1ccccc1
InChIInChI=1S/C14H13N3S2/c15-14(18)17-12(10-5-2-1-3-6-10)9-11(16-17)13-7-4-8-19-13/h1-8,12H,9H2,(H2,15,18)
InChIKeyBIKIMXKMVLLSSR-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.14
Rot. Bonds2

About 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 50998327) has the molecular formula C14H13N3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID50998327
Molecular FormulaC14H13N3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)CC1c1ccccc1
InChIInChI=1S/C14H13N3S2/c15-14(18)17-12(10-5-2-1-3-6-10)9-11(16-17)13-7-4-8-19-13/h1-8,12H,9H2,(H2,15,18)
InChIKeyBIKIMXKMVLLSSR-UHFFFAOYSA-N
XLogP3.14
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.14
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

(3R)-3-(1,3-benzodioxol-5-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 94036582
2,2-dimethyl-1-[(3S)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 30797901
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
[2-oxo-2-[(3R)-3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethyl] pyrrolidine-1-carbodithioate
CID 92965992
3-phenyl-5-pyridin-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 52952889
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
5-(2,3-dihydro-1H-inden-5-yl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 5472130
4-[(3S)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839198
4-[(3R)-3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 839196
3-(3-bromophenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 46246093
(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 7357012
5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 10591136

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 50998327) is 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccs2)CC1c1ccccc1.
What is the InChIKey of 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is BIKIMXKMVLLSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S2/c15-14(18)17-12(10-5-2-1-3-6-10)9-11(16-17)13-7-4-8-19-13/h1-8,12H,9H2,(H2,15,18).
What are the key properties of 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 287.41 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 50998327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).