S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate

C15H17BrN2OS — CID 2744587

IUPACS-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate
SMILESCn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(Br)c1
InChIInChI=1S/C15H17BrN2OS/c1-15(2,3)13-9-12(18(4)17-13)14(19)20-11-7-5-6-10(16)8-11/h5-9H,1-4H3
InChIKeyYJAWINVODPPIOH-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.41
Rot. Bonds2

About S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate

S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate (PubChem CID 2744587) has the molecular formula C15H17BrN2OS and a molecular weight of 353.29 g/mol. Its IUPAC name is S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate.

Molecular Properties

Compound NameS-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate
PubChem CID2744587
Molecular FormulaC15H17BrN2OS
Molecular Weight353.29 g/mol
Exact Mass352.02
IUPAC NameS-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate
SMILESCn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(Br)c1
InChIInChI=1S/C15H17BrN2OS/c1-15(2,3)13-9-12(18(4)17-13)14(19)20-11-7-5-6-10(16)8-11/h5-9H,1-4H3
InChIKeyYJAWINVODPPIOH-UHFFFAOYSA-N
XLogP4.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate?
The IUPAC name of S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate (CID 2744587) is S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate.
What is the SMILES notation for S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate?
The canonical SMILES for S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate is Cn1nc(C(C)(C)C)cc1C(=O)Sc1cccc(Br)c1.
What is the InChIKey of S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate?
The InChIKey is YJAWINVODPPIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2OS/c1-15(2,3)13-9-12(18(4)17-13)14(19)20-11-7-5-6-10(16)8-11/h5-9H,1-4H3.
What are the key properties of S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate?
S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate has a molecular weight of 353.29 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-bromophenyl) 3-tert-butyl-1-methylpyrazole-5-carbothioate is sourced from PubChem (CID 2744587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).