2-phenylpyrazole-3-carbothioamide

C10H9N3S — CID 83387115

IUPAC2-phenylpyrazole-3-carbothioamide
SMILESNC(=S)c1ccnn1-c1ccccc1
InChIInChI=1S/C10H9N3S/c11-10(14)9-6-7-12-13(9)8-4-2-1-3-5-8/h1-7H,(H2,11,14)
InChIKeyALTMWYXBLAVTBQ-UHFFFAOYSA-N
MW203.27 g/mol
LogP1.51
Rot. Bonds2

About 2-phenylpyrazole-3-carbothioamide

2-phenylpyrazole-3-carbothioamide (PubChem CID 83387115) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is 2-phenylpyrazole-3-carbothioamide.

Molecular Properties

Compound Name2-phenylpyrazole-3-carbothioamide
PubChem CID83387115
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Name2-phenylpyrazole-3-carbothioamide
SMILESNC(=S)c1ccnn1-c1ccccc1
InChIInChI=1S/C10H9N3S/c11-10(14)9-6-7-12-13(9)8-4-2-1-3-5-8/h1-7H,(H2,11,14)
InChIKeyALTMWYXBLAVTBQ-UHFFFAOYSA-N
XLogP1.51
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 51.51
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

1-(2-phenylpyrazol-3-yl)ethenamine
CID 169217922
2-amino-2-phenyl-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331594
3-amino-2-methyl-1-(2-phenylpyrazol-3-yl)propan-1-one
CID 107331628
(2-phenylpyrazol-3-yl)-pyridin-2-ylmethanone
CID 107330077
(1R,2S,5S)-3-(2-phenylpyrazole-3-carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 57489363
(5-chloro-2-fluorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330252
2-(aminomethyl)-2-ethyl-1-(2-phenylpyrazol-3-yl)butan-1-one
CID 107331719
(3,5-difluorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330104
(1-methoxycyclopentyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330230
5-amino-2-methyl-1-(2-phenylpyrazol-3-yl)pentan-1-one
CID 107331736
(3,4-dichlorophenyl)-(2-phenylpyrazol-3-yl)methanone
CID 107330203
2-(tert-butylamino)-1-(2-phenylpyrazol-3-yl)ethanone
CID 107331688

Frequently Asked Questions

What is the IUPAC name of 2-phenylpyrazole-3-carbothioamide?
The IUPAC name of 2-phenylpyrazole-3-carbothioamide (CID 83387115) is 2-phenylpyrazole-3-carbothioamide.
What is the SMILES notation for 2-phenylpyrazole-3-carbothioamide?
The canonical SMILES for 2-phenylpyrazole-3-carbothioamide is NC(=S)c1ccnn1-c1ccccc1.
What is the InChIKey of 2-phenylpyrazole-3-carbothioamide?
The InChIKey is ALTMWYXBLAVTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c11-10(14)9-6-7-12-13(9)8-4-2-1-3-5-8/h1-7H,(H2,11,14).
What are the key properties of 2-phenylpyrazole-3-carbothioamide?
2-phenylpyrazole-3-carbothioamide has a molecular weight of 203.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpyrazole-3-carbothioamide is sourced from PubChem (CID 83387115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).