4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide

C17H20N2OS — CID 106788702

IUPAC4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)c(OC)c1)c1ccccc1
InChIInChI=1S/C17H20N2OS/c1-3-19(14-7-5-4-6-8-14)12-13-9-10-15(17(18)21)16(11-13)20-2/h4-11H,3,12H2,1-2H3,(H2,18,21)
InChIKeyNPKKYBYKHWMSTI-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.36
Rot. Bonds6

About 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide

4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide (PubChem CID 106788702) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
PubChem CID106788702
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)c(OC)c1)c1ccccc1
InChIInChI=1S/C17H20N2OS/c1-3-19(14-7-5-4-6-8-14)12-13-9-10-15(17(18)21)16(11-13)20-2/h4-11H,3,12H2,1-2H3,(H2,18,21)
InChIKeyNPKKYBYKHWMSTI-UHFFFAOYSA-N
XLogP3.36
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide 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

4-[[cyclopropylmethyl(ethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788894
4-[benzyl(ethyl)amino]-2-fluorobenzenecarbothioamide
CID 115367899
4-[[bis(2-methoxyethyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788772
5-[(N-ethylanilino)methyl]-2,3-dimethoxyaniline
CID 82183962
2-[(4-carbamothioyl-3-methoxyphenyl)methyl-ethylamino]-N,N-dimethylacetamide
CID 106788800
4-[[2-(dimethylamino)ethyl-propylamino]methyl]-2-methoxybenzenecarbothioamide
CID 106788847
4-(ethoxymethyl)-2-methoxybenzenecarbothioamide
CID 106789106
4-[[cyclopentyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788720
4-[[cyclopropyl(propyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788723
4-[(N-benzylanilino)methyl]-2-methoxyphenol
CID 174576798
4-[[cyclohexyl(methyl)amino]methyl]-2-methoxybenzenecarbothioamide
CID 106788695
2-[benzyl(ethyl)amino]-5-methylbenzenecarbothioamide
CID 107928507

Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide?
The IUPAC name of 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide (CID 106788702) is 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide?
The canonical SMILES for 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide is CCN(Cc1ccc(C(N)=S)c(OC)c1)c1ccccc1.
What is the InChIKey of 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide?
The InChIKey is NPKKYBYKHWMSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-3-19(14-7-5-4-6-8-14)12-13-9-10-15(17(18)21)16(11-13)20-2/h4-11H,3,12H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide?
4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide has a molecular weight of 300.43 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethylanilino)methyl]-2-methoxybenzenecarbothioamide is sourced from PubChem (CID 106788702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).