2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide

C13H15N3OS2 — CID 116801312

IUPAC2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide
SMILESCCn1cc(Oc2cccc(SC)c2C(N)=S)cn1
InChIInChI=1S/C13H15N3OS2/c1-3-16-8-9(7-15-16)17-10-5-4-6-11(19-2)12(10)13(14)18/h4-8H,3H2,1-2H3,(H2,14,18)
InChIKeyIOGVCZBIPWBUQD-UHFFFAOYSA-N
MW293.42 g/mol
LogP3.05
Rot. Bonds5

About 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide

2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide (PubChem CID 116801312) has the molecular formula C13H15N3OS2 and a molecular weight of 293.42 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide
PubChem CID116801312
Molecular FormulaC13H15N3OS2
Molecular Weight293.42 g/mol
Exact Mass293.07
IUPAC Name2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide
SMILESCCn1cc(Oc2cccc(SC)c2C(N)=S)cn1
InChIInChI=1S/C13H15N3OS2/c1-3-16-8-9(7-15-16)17-10-5-4-6-11(19-2)12(10)13(14)18/h4-8H,3H2,1-2H3,(H2,14,18)
InChIKeyIOGVCZBIPWBUQD-UHFFFAOYSA-N
XLogP3.05
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(1-ethylpyrazol-4-yl)oxy-N'-hydroxybenzenecarboximidamide
CID 114883564
2-(1-methylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarboximidamide
CID 116792841
4-(1-ethylpyrazol-4-yl)oxy-2,6-dimethylpyridine-3-carbothioamide
CID 116801309
3-(1-ethylpyrazol-4-yl)oxypyridine-4-carbothioamide
CID 116801318
1-[2-(1-ethylpyrazol-4-yl)oxyphenyl]ethanol
CID 116801944
4-(1-ethylpyrazol-4-yl)oxypyridine-2-carbothioamide
CID 116801295
2-chloro-6-(1-methylpyrazol-4-yl)oxybenzenecarbothioamide
CID 116792751
4-[2-(chloromethyl)phenoxy]-1-ethylpyrazole
CID 116802044
1-[2-(1-ethylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801587
2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 114322950
N-[1-[2-(1-ethylpyrazol-4-yl)oxy-6-fluorophenyl]ethyl]propan-1-amine
CID 116801654
4-(1-ethylpyrazol-4-yl)oxy-3-fluoroaniline
CID 116800238

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide (CID 116801312) is 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide is CCn1cc(Oc2cccc(SC)c2C(N)=S)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide?
The InChIKey is IOGVCZBIPWBUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS2/c1-3-16-8-9(7-15-16)17-10-5-4-6-11(19-2)12(10)13(14)18/h4-8H,3H2,1-2H3,(H2,14,18).
What are the key properties of 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide?
2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide has a molecular weight of 293.42 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)oxy-6-methylsulfanylbenzenecarbothioamide is sourced from PubChem (CID 116801312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).