2-[2-(diethylaminomethyl)phenyl]ethanethioamide

C13H20N2S — CID 82135813

IUPAC2-[2-(diethylaminomethyl)phenyl]ethanethioamide
SMILESCCN(CC)Cc1ccccc1CC(N)=S
InChIInChI=1S/C13H20N2S/c1-3-15(4-2)10-12-8-6-5-7-11(12)9-13(14)16/h5-8H,3-4,9-10H2,1-2H3,(H2,14,16)
InChIKeyIBTBSGUGPPADPY-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.36
Rot. Bonds6

About 2-[2-(diethylaminomethyl)phenyl]ethanethioamide

2-[2-(diethylaminomethyl)phenyl]ethanethioamide (PubChem CID 82135813) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 2-[2-(diethylaminomethyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[2-(diethylaminomethyl)phenyl]ethanethioamide
PubChem CID82135813
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name2-[2-(diethylaminomethyl)phenyl]ethanethioamide
SMILESCCN(CC)Cc1ccccc1CC(N)=S
InChIInChI=1S/C13H20N2S/c1-3-15(4-2)10-12-8-6-5-7-11(12)9-13(14)16/h5-8H,3-4,9-10H2,1-2H3,(H2,14,16)
InChIKeyIBTBSGUGPPADPY-UHFFFAOYSA-N
XLogP2.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(diethylaminomethyl)phenyl]ethanethioamide 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

methyl 2-[2-[[(2-amino-2-sulfanylideneethyl)-propylamino]methyl]phenyl]acetate
CID 115462370
cadmium(2+);bis(2-(diethylaminomethyl)benzeneselenolate)
CID 102048772
3-(diethylaminomethyl)-2-fluoroaniline
CID 107347165
N'-ethyl-N'-[(2-ethylphenyl)methyl]ethane-1,2-diamine
CID 103102282
N-[[2-(diethylaminomethyl)phenyl]methyl]propanamide
CID 60674556
1-[[2-(aminomethyl)phenyl]methyl-ethylamino]propan-2-ol
CID 65278136
2-[[2-(diethylaminomethyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111036303
2-(diethylaminomethyl)-N-methylaniline
CID 23009383
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3,5-dimethylphenyl)thiourea
CID 8560093
2-N-[[2-(diethylaminomethyl)phenyl]methyl]propane-1,2-diamine
CID 103387469
2-[2-(diethylaminomethyl)phenyl]propan-1-ol
CID 117317101
N-[(2-dichlorobismuthanylphenyl)methyl]-N-ethylethanamine
CID 138974312

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylaminomethyl)phenyl]ethanethioamide?
The IUPAC name of 2-[2-(diethylaminomethyl)phenyl]ethanethioamide (CID 82135813) is 2-[2-(diethylaminomethyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[2-(diethylaminomethyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[2-(diethylaminomethyl)phenyl]ethanethioamide is CCN(CC)Cc1ccccc1CC(N)=S.
What is the InChIKey of 2-[2-(diethylaminomethyl)phenyl]ethanethioamide?
The InChIKey is IBTBSGUGPPADPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-3-15(4-2)10-12-8-6-5-7-11(12)9-13(14)16/h5-8H,3-4,9-10H2,1-2H3,(H2,14,16).
What are the key properties of 2-[2-(diethylaminomethyl)phenyl]ethanethioamide?
2-[2-(diethylaminomethyl)phenyl]ethanethioamide has a molecular weight of 236.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylaminomethyl)phenyl]ethanethioamide is sourced from PubChem (CID 82135813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).