3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide

C14H17N3O2S — CID 62126907

IUPAC3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCc1cnn(C)c1
InChIInChI=1S/C14H17N3O2S/c1-3-18-13-6-11(14(15)20)4-5-12(13)19-9-10-7-16-17(2)8-10/h4-8H,3,9H2,1-2H3,(H2,15,20)
InChIKeyXFBVJEMNFMRGQE-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.03
Rot. Bonds6

About 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide

3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide (PubChem CID 62126907) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
PubChem CID62126907
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCc1cnn(C)c1
InChIInChI=1S/C14H17N3O2S/c1-3-18-13-6-11(14(15)20)4-5-12(13)19-9-10-7-16-17(2)8-10/h4-8H,3,9H2,1-2H3,(H2,15,20)
InChIKeyXFBVJEMNFMRGQE-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
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-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782929
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
CID 107656268
4-chloro-2-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 113277368
3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 20993050
3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
CID 113382777
[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]methanol
CID 28782967
[3-ethoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999274
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988219
2-chloro-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 102724273
5-fluoro-2-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19627126
3-chloro-4-[(1-methylpyrazol-4-yl)methoxy]aniline
CID 19626971

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide (CID 62126907) is 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCc1cnn(C)c1.
What is the InChIKey of 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The InChIKey is XFBVJEMNFMRGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-3-18-13-6-11(14(15)20)4-5-12(13)19-9-10-7-16-17(2)8-10/h4-8H,3,9H2,1-2H3,(H2,15,20).
What are the key properties of 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide?
3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide has a molecular weight of 291.38 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 62126907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).