(4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

C11H10BrN5OS — CID 9499289

IUPAC(4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-7(12)3-5-8/h2-5,9H,1H3,(H2,13,19)/b15-14+/t9-/m0/s1
InChIKeyRAGLNOYYHRUCBP-SOLLPLKKSA-N
MW340.21 g/mol
LogP2.36
Rot. Bonds2

About (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide

(4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 9499289) has the molecular formula C11H10BrN5OS and a molecular weight of 340.21 g/mol. Its IUPAC name is (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID9499289
Molecular FormulaC11H10BrN5OS
Molecular Weight340.21 g/mol
Exact Mass338.98
IUPAC Name(4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(Br)cc1
InChIInChI=1S/C11H10BrN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-7(12)3-5-8/h2-5,9H,1H3,(H2,13,19)/b15-14+/t9-/m0/s1
InChIKeyRAGLNOYYHRUCBP-SOLLPLKKSA-N
XLogP2.36
TPSA83.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 9499289) is (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccc(Br)cc1.
What is the InChIKey of (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is RAGLNOYYHRUCBP-SOLLPLKKSA-N. The full InChI is InChI=1S/C11H10BrN5OS/c1-6-9(10(18)17(16-6)11(13)19)15-14-8-4-2-7(12)3-5-8/h2-5,9H,1H3,(H2,13,19)/b15-14+/t9-/m0/s1.
What are the key properties of (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
(4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 340.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-bromophenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 9499289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).