3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide

C17H16N6OS — CID 144624600

IUPAC3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide
SMILESCOc1ccccc1/N=N/c1cn(C(N)=S)nc1-c1ccc(N)cc1
InChIInChI=1S/C17H16N6OS/c1-24-15-5-3-2-4-13(15)20-21-14-10-23(17(19)25)22-16(14)11-6-8-12(18)9-7-11/h2-10H,18H2,1H3,(H2,19,25)/b21-20+
InChIKeyAPZQNUAERCFBBK-QZQOTICOSA-N
MW352.42 g/mol
LogP3.65
Rot. Bonds4

About 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide

3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide (PubChem CID 144624600) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide
PubChem CID144624600
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide
SMILESCOc1ccccc1/N=N/c1cn(C(N)=S)nc1-c1ccc(N)cc1
InChIInChI=1S/C17H16N6OS/c1-24-15-5-3-2-4-13(15)20-21-14-10-23(17(19)25)22-16(14)11-6-8-12(18)9-7-11/h2-10H,18H2,1H3,(H2,19,25)/b21-20+
InChIKeyAPZQNUAERCFBBK-QZQOTICOSA-N
XLogP3.65
TPSA103.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methoxyphenyl)diazene
CID 11947
5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide
CID 4223563
4-(2-methoxyphenyl)aniline;molecular nitrogen
CID 70114722
N-[6-amino-3-[(2-methoxyphenyl)diazenyl]-2-pyridinyl]acetamide
CID 164908733
4-[1-(2-methoxyphenyl)tetrazol-5-yl]aniline
CID 61353799
2-methoxyaniline;4-methylaniline
CID 159047028
4-[(3-methoxyphenyl)diazenyl]-5-methyl-3-phenylpyrazole-1-carbothioamide
CID 3971376
1,2-dimethoxybenzene;dihydrochloride
CID 19834650
azane;1,2-dimethoxybenzene
CID 174437926
1-methoxy-2-(sulfinylamino)benzene
CID 598052
4-[(2-methoxyphenyl)diazenyl]-N,N-dimethylaniline
CID 18161
(3-amino-4-fluoropyrazol-1-yl)-(2-methoxyphenyl)methanone
CID 140701374

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide?
The IUPAC name of 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide (CID 144624600) is 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide.
What is the SMILES notation for 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide?
The canonical SMILES for 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide is COc1ccccc1/N=N/c1cn(C(N)=S)nc1-c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide?
The InChIKey is APZQNUAERCFBBK-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16N6OS/c1-24-15-5-3-2-4-13(15)20-21-14-10-23(17(19)25)22-16(14)11-6-8-12(18)9-7-11/h2-10H,18H2,1H3,(H2,19,25)/b21-20+.
What are the key properties of 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide?
3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide has a molecular weight of 352.42 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-4-[(2-methoxyphenyl)diazenyl]pyrazole-1-carbothioamide is sourced from PubChem (CID 144624600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).