N-phenylpyrazole-1-carbothioamide

C10H9N3S — CID 20788050

IUPACN-phenylpyrazole-1-carbothioamide
SMILESS=C(Nc1ccccc1)n1cccn1
InChIInChI=1S/C10H9N3S/c14-10(13-8-4-7-11-13)12-9-5-2-1-3-6-9/h1-8H,(H,12,14)
InChIKeyKGBUDVDWZNIBMH-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.13
Rot. Bonds1

About N-phenylpyrazole-1-carbothioamide

N-phenylpyrazole-1-carbothioamide (PubChem CID 20788050) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is N-phenylpyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-phenylpyrazole-1-carbothioamide
PubChem CID20788050
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC NameN-phenylpyrazole-1-carbothioamide
SMILESS=C(Nc1ccccc1)n1cccn1
InChIInChI=1S/C10H9N3S/c14-10(13-8-4-7-11-13)12-9-5-2-1-3-6-9/h1-8H,(H,12,14)
InChIKeyKGBUDVDWZNIBMH-UHFFFAOYSA-N
XLogP2.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenylpyrazole-1-carbothioamide?
The IUPAC name of N-phenylpyrazole-1-carbothioamide (CID 20788050) is N-phenylpyrazole-1-carbothioamide.
What is the SMILES notation for N-phenylpyrazole-1-carbothioamide?
The canonical SMILES for N-phenylpyrazole-1-carbothioamide is S=C(Nc1ccccc1)n1cccn1.
What is the InChIKey of N-phenylpyrazole-1-carbothioamide?
The InChIKey is KGBUDVDWZNIBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c14-10(13-8-4-7-11-13)12-9-5-2-1-3-6-9/h1-8H,(H,12,14).
What are the key properties of N-phenylpyrazole-1-carbothioamide?
N-phenylpyrazole-1-carbothioamide has a molecular weight of 203.27 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylpyrazole-1-carbothioamide is sourced from PubChem (CID 20788050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).