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

C12H13N5O2S — CID 98119094

IUPAC(4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCOc1ccc(/N=N/[C@@H]2C(=O)N(C(N)=S)N=C2C)cc1
InChIInChI=1S/C12H13N5O2S/c1-7-10(11(18)17(16-7)12(13)20)15-14-8-3-5-9(19-2)6-4-8/h3-6,10H,1-2H3,(H2,13,20)/b15-14+/t10-/m0/s1
InChIKeyTXKVJRRHYSACBR-SJHSGFPMSA-N
MW291.34 g/mol
LogP1.61
Rot. Bonds3

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

(4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (PubChem CID 98119094) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is (4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.

Molecular Properties

Compound Name(4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
PubChem CID98119094
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name(4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
SMILESCOc1ccc(/N=N/[C@@H]2C(=O)N(C(N)=S)N=C2C)cc1
InChIInChI=1S/C12H13N5O2S/c1-7-10(11(18)17(16-7)12(13)20)15-14-8-3-5-9(19-2)6-4-8/h3-6,10H,1-2H3,(H2,13,20)/b15-14+/t10-/m0/s1
InChIKeyTXKVJRRHYSACBR-SJHSGFPMSA-N
XLogP1.61
TPSA92.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The IUPAC name of (4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide (CID 98119094) is (4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide.
What is the SMILES notation for (4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The canonical SMILES for (4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is COc1ccc(/N=N/[C@@H]2C(=O)N(C(N)=S)N=C2C)cc1.
What is the InChIKey of (4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
The InChIKey is TXKVJRRHYSACBR-SJHSGFPMSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-7-10(11(18)17(16-7)12(13)20)15-14-8-3-5-9(19-2)6-4-8/h3-6,10H,1-2H3,(H2,13,20)/b15-14+/t10-/m0/s1.
What are the key properties of (4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide?
(4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide has a molecular weight of 291.34 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-methoxyphenyl)diazenyl]-3-methyl-5-oxo-4H-pyrazole-1-carbothioamide is sourced from PubChem (CID 98119094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).