3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide

C14H17N3OS — CID 107656268

IUPAC3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
SMILESCCn1cc(COc2cc(C(N)=S)ccc2C)cn1
InChIInChI=1S/C14H17N3OS/c1-3-17-8-11(7-16-17)9-18-13-6-12(14(15)19)5-4-10(13)2/h4-8H,3,9H2,1-2H3,(H2,15,19)
InChIKeyORMGHFYHEZNSMI-UHFFFAOYSA-N
MW275.38 g/mol
LogP2.42
Rot. Bonds5

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

3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide (PubChem CID 107656268) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
PubChem CID107656268
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide
SMILESCCn1cc(COc2cc(C(N)=S)ccc2C)cn1
InChIInChI=1S/C14H17N3OS/c1-3-17-8-11(7-16-17)9-18-13-6-12(14(15)19)5-4-10(13)2/h4-8H,3,9H2,1-2H3,(H2,15,19)
InChIKeyORMGHFYHEZNSMI-UHFFFAOYSA-N
XLogP2.42
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylbenzenecarboximidamide
CID 107657153
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzoic acid
CID 55040942
4-[(5-bromo-2-methylphenoxy)methyl]-1-ethylpyrazole
CID 107283989
3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 62126907
3-[(1-ethylpyrazol-4-yl)methoxy]-5-methoxybenzenecarbothioamide
CID 103567293
2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 114322950
3-[(4-iodophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656586
3-[(4-methoxyphenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656366
4-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenecarbothioamide
CID 107656207
1-[4-[(1-ethylpyrazol-4-yl)methoxy]-3-methoxyphenyl]ethanone
CID 62127437
3-[(3-fluorophenyl)methoxy]-4-methylbenzenecarbothioamide
CID 107656435
3-[(2,5-dimethylphenoxy)methyl]-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290692

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide (CID 107656268) is 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide is CCn1cc(COc2cc(C(N)=S)ccc2C)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide?
The InChIKey is ORMGHFYHEZNSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-3-17-8-11(7-16-17)9-18-13-6-12(14(15)19)5-4-10(13)2/h4-8H,3,9H2,1-2H3,(H2,15,19).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide?
3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide has a molecular weight of 275.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)methoxy]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 107656268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).