2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide

C13H14ClN3OS — CID 114322950

IUPAC2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
SMILESCCn1cc(COc2cccc(Cl)c2C(N)=S)cn1
InChIInChI=1S/C13H14ClN3OS/c1-2-17-7-9(6-16-17)8-18-11-5-3-4-10(14)12(11)13(15)19/h3-7H,2,8H2,1H3,(H2,15,19)
InChIKeyCPSWEAXMCZDERF-UHFFFAOYSA-N
MW295.80 g/mol
LogP2.77
Rot. Bonds5

About 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide

2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide (PubChem CID 114322950) has the molecular formula C13H14ClN3OS and a molecular weight of 295.80 g/mol. Its IUPAC name is 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
PubChem CID114322950
Molecular FormulaC13H14ClN3OS
Molecular Weight295.80 g/mol
Exact Mass295.05
IUPAC Name2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide
SMILESCCn1cc(COc2cccc(Cl)c2C(N)=S)cn1
InChIInChI=1S/C13H14ClN3OS/c1-2-17-7-9(6-16-17)8-18-11-5-3-4-10(14)12(11)13(15)19/h3-7H,2,8H2,1H3,(H2,15,19)
InChIKeyCPSWEAXMCZDERF-UHFFFAOYSA-N
XLogP2.77
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.80
LogP ≤ 52.77
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-methylbenzenecarbothioamide
CID 107656268
2-chloro-N'-hydroxy-6-[(1-methylpyrazol-4-yl)methoxy]benzenecarboximidamide
CID 114323249
2-chloro-6-(pyrimidin-2-ylmethoxy)benzenecarbothioamide
CID 113277340
4-[[2-chloro-6-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 112613527
1-ethyl-4-[(2-fluorophenoxy)methyl]pyrazole
CID 64766010
2-chloro-6-[(2-chlorophenyl)methoxy]benzenecarbothioamide
CID 62496881
4-[[2-chloro-4-(chloromethyl)phenoxy]methyl]-1-ethylpyrazole
CID 62126933
(1S)-1-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 78936450
2-chloro-6-[(4-chloro-3-fluorophenyl)methoxy]benzenecarbothioamide
CID 107881174
2-[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]ethanamine
CID 62126855
2-chloro-6-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methoxy]benzenecarbothioamide
CID 114322970
[2-[(1-ethylpyrazol-4-yl)methoxy]phenyl]-trifluoroboranuide
CID 63677026

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide (CID 114322950) is 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide is CCn1cc(COc2cccc(Cl)c2C(N)=S)cn1.
What is the InChIKey of 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide?
The InChIKey is CPSWEAXMCZDERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3OS/c1-2-17-7-9(6-16-17)8-18-11-5-3-4-10(14)12(11)13(15)19/h3-7H,2,8H2,1H3,(H2,15,19).
What are the key properties of 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide?
2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide has a molecular weight of 295.80 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1-ethylpyrazol-4-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 114322950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).