3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide

C14H17N3O2S — CID 103567293

IUPAC3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide
SMILESCCn1cc(COc2cc(OC)cc(C(N)=S)c2)cn1
InChIInChI=1S/C14H17N3O2S/c1-3-17-8-10(7-16-17)9-19-13-5-11(14(15)20)4-12(6-13)18-2/h4-8H,3,9H2,1-2H3,(H2,15,20)
InChIKeyNPCQIIKEBUHFRE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.12
Rot. Bonds6

About 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide

3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide (PubChem CID 103567293) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide
PubChem CID103567293
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide
SMILESCCn1cc(COc2cc(OC)cc(C(N)=S)c2)cn1
InChIInChI=1S/C14H17N3O2S/c1-3-17-8-10(7-16-17)9-19-13-5-11(14(15)20)4-12(6-13)18-2/h4-8H,3,9H2,1-2H3,(H2,15,20)
InChIKeyNPCQIIKEBUHFRE-UHFFFAOYSA-N
XLogP2.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.12
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

3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
3-[(1-ethylpyrazol-4-yl)methoxy]-5-methylphenol
CID 107679822
5-[(1-ethylpyrazol-4-yl)methoxy]pyridine-3-carboxylic acid
CID 63852192
3-(imidazo[2,1-b][1,3]thiazol-6-ylmethoxy)-5-methoxybenzenecarbothioamide
CID 103567303
2-[(1-ethylpyrazol-4-yl)methoxy]-4-methoxybenzoic acid
CID 62126311
[4-[(1-ethylpyrazol-4-yl)methoxy]-3,5-dimethoxyphenyl]methanol
CID 62125678
[3-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanol
CID 62127102
2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 114322950
(1S)-1-[2-[(1-ethylpyrazol-4-yl)methoxy]-4-methoxyphenyl]ethanol
CID 82001952
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarboximidamide
CID 107657153
3-heptoxy-5-methoxybenzenecarbothioamide
CID 103567277

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide (CID 103567293) is 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide is CCn1cc(COc2cc(OC)cc(C(N)=S)c2)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide?
The InChIKey is NPCQIIKEBUHFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-17-8-10(7-16-17)9-19-13-5-11(14(15)20)4-12(6-13)18-2/h4-8H,3,9H2,1-2H3,(H2,15,20).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide?
3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide has a molecular weight of 291.38 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide is sourced from PubChem (CID 103567293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).