3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide

C12H13N3S — CID 10799538

IUPAC3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide
SMILESCc1n[nH]c(C)c1C(=S)Nc1ccccc1
InChIInChI=1S/C12H13N3S/c1-8-11(9(2)15-14-8)12(16)13-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,16)(H,14,15)
InChIKeyHBRTXRMOOKJSJA-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.81
Rot. Bonds2

About 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide

3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide (PubChem CID 10799538) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide.

Molecular Properties

Compound Name3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide
PubChem CID10799538
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide
SMILESCc1n[nH]c(C)c1C(=S)Nc1ccccc1
InChIInChI=1S/C12H13N3S/c1-8-11(9(2)15-14-8)12(16)13-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,16)(H,14,15)
InChIKeyHBRTXRMOOKJSJA-UHFFFAOYSA-N
XLogP2.81
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide?
The IUPAC name of 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide (CID 10799538) is 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide.
What is the SMILES notation for 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide?
The canonical SMILES for 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide is Cc1n[nH]c(C)c1C(=S)Nc1ccccc1.
What is the InChIKey of 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide?
The InChIKey is HBRTXRMOOKJSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-8-11(9(2)15-14-8)12(16)13-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,13,16)(H,14,15).
What are the key properties of 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide?
3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide has a molecular weight of 231.32 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-phenyl-1H-pyrazole-4-carbothioamide is sourced from PubChem (CID 10799538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).