4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide

C17H20N2S — CID 114481703

IUPAC4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1C)c1ccccc1
InChIInChI=1S/C17H20N2S/c1-3-19(16-7-5-4-6-8-16)12-15-10-9-14(17(18)20)11-13(15)2/h4-11H,3,12H2,1-2H3,(H2,18,20)
InChIKeyHEHWBJDXQRLEMH-UHFFFAOYSA-N
MW284.43 g/mol
LogP3.66
Rot. Bonds5

About 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide

4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide (PubChem CID 114481703) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide
PubChem CID114481703
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide
SMILESCCN(Cc1ccc(C(N)=S)cc1C)c1ccccc1
InChIInChI=1S/C17H20N2S/c1-3-19(16-7-5-4-6-8-16)12-15-10-9-14(17(18)20)11-13(15)2/h4-11H,3,12H2,1-2H3,(H2,18,20)
InChIKeyHEHWBJDXQRLEMH-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide 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-methyl-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarbothioamide
CID 114481751
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114482038
4-[[cyclopropylmethyl(ethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114481954
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
3-[methyl-[(2-methylphenyl)methyl]amino]benzenecarbothioamide
CID 62971238
3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
4-[[(3-fluorophenyl)methyl-methylamino]methyl]-3-methylbenzenecarbothioamide
CID 114481716
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866
4-[ethyl(methyl)amino]-3-methylbenzenecarbothioamide
CID 60929815
3-methyl-4-(propoxymethyl)benzenecarbothioamide
CID 114482242
2-[(4-carbamothioyl-2-methylphenyl)methyl-methylamino]-N-methylacetamide
CID 114481737
4-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107479970

Frequently Asked Questions

What is the IUPAC name of 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide?
The IUPAC name of 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide (CID 114481703) is 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide is CCN(Cc1ccc(C(N)=S)cc1C)c1ccccc1.
What is the InChIKey of 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide?
The InChIKey is HEHWBJDXQRLEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-3-19(16-7-5-4-6-8-16)12-15-10-9-14(17(18)20)11-13(15)2/h4-11H,3,12H2,1-2H3,(H2,18,20).
What are the key properties of 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide?
4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide has a molecular weight of 284.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N-ethylanilino)methyl]-3-methylbenzenecarbothioamide is sourced from PubChem (CID 114481703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).