3,4,5-triethoxybenzenecarbothioamide

C13H19NO3S — CID 82346489

IUPAC3,4,5-triethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)cc(OCC)c1OCC
InChIInChI=1S/C13H19NO3S/c1-4-15-10-7-9(13(14)18)8-11(16-5-2)12(10)17-6-3/h7-8H,4-6H2,1-3H3,(H2,14,18)
InChIKeyGIJWWGALLROMMO-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.52
Rot. Bonds7

About 3,4,5-triethoxybenzenecarbothioamide

3,4,5-triethoxybenzenecarbothioamide (PubChem CID 82346489) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3,4,5-triethoxybenzenecarbothioamide.

Molecular Properties

Compound Name3,4,5-triethoxybenzenecarbothioamide
PubChem CID82346489
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3,4,5-triethoxybenzenecarbothioamide
SMILESCCOc1cc(C(N)=S)cc(OCC)c1OCC
InChIInChI=1S/C13H19NO3S/c1-4-15-10-7-9(13(14)18)8-11(16-5-2)12(10)17-6-3/h7-8H,4-6H2,1-3H3,(H2,14,18)
InChIKeyGIJWWGALLROMMO-UHFFFAOYSA-N
XLogP2.52
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,5-triethoxybenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-triethoxyphenol
CID 19754898
(1-amino-1-oxopropan-2-yl) 3,4,5-triethoxybenzoate
CID 6914992
(2-amino-2-oxoethyl) 3,4,5-triethoxybenzoate
CID 2363630
3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxybenzenecarbothioamide
CID 22679888
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
1,2,3-triethoxy-5-ethylbenzene
CID 91457664
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 2637745
3-ethoxy-4-(2-methoxypropoxy)benzenecarbothioamide
CID 113382777
4-[(3,4-dichlorophenyl)methoxy]-3-ethoxybenzenecarbothioamide
CID 20988291
2-(2-ethoxyphenoxy)-6-methylpyridine-4-carbothioamide
CID 114768094
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxybenzenecarbothioamide?
The IUPAC name of 3,4,5-triethoxybenzenecarbothioamide (CID 82346489) is 3,4,5-triethoxybenzenecarbothioamide.
What is the SMILES notation for 3,4,5-triethoxybenzenecarbothioamide?
The canonical SMILES for 3,4,5-triethoxybenzenecarbothioamide is CCOc1cc(C(N)=S)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxybenzenecarbothioamide?
The InChIKey is GIJWWGALLROMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-15-10-7-9(13(14)18)8-11(16-5-2)12(10)17-6-3/h7-8H,4-6H2,1-3H3,(H2,14,18).
What are the key properties of 3,4,5-triethoxybenzenecarbothioamide?
3,4,5-triethoxybenzenecarbothioamide has a molecular weight of 269.37 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxybenzenecarbothioamide is sourced from PubChem (CID 82346489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).