3-(2,4,6-trimethylanilino)butanethioamide

C13H20N2S — CID 82083745

IUPAC3-(2,4,6-trimethylanilino)butanethioamide
SMILESCc1cc(C)c(NC(C)CC(N)=S)c(C)c1
InChIInChI=1S/C13H20N2S/c1-8-5-9(2)13(10(3)6-8)15-11(4)7-12(14)16/h5-6,11,15H,7H2,1-4H3,(H2,14,16)
InChIKeyIHNIDFMGPJHEAL-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.09
Rot. Bonds4

About 3-(2,4,6-trimethylanilino)butanethioamide

3-(2,4,6-trimethylanilino)butanethioamide (PubChem CID 82083745) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 3-(2,4,6-trimethylanilino)butanethioamide.

Molecular Properties

Compound Name3-(2,4,6-trimethylanilino)butanethioamide
PubChem CID82083745
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name3-(2,4,6-trimethylanilino)butanethioamide
SMILESCc1cc(C)c(NC(C)CC(N)=S)c(C)c1
InChIInChI=1S/C13H20N2S/c1-8-5-9(2)13(10(3)6-8)15-11(4)7-12(14)16/h5-6,11,15H,7H2,1-4H3,(H2,14,16)
InChIKeyIHNIDFMGPJHEAL-UHFFFAOYSA-N
XLogP3.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-dimethylanilino)butanethioamide
CID 82080364
2-N-(2,4,6-trimethylphenyl)propane-1,2-diamine
CID 82505025
2,4,6-trimethyl-N-[4-(2,4,6-trimethylphenyl)iminopentan-2-yl]aniline
CID 102367216
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4,6-trimethylbenzamide
CID 62092235
1-N,2-N-bis(2,4,6-trimethylphenyl)propane-1,2-diamine
CID 20512413
3-(4-chloro-2-methylanilino)butanethioamide
CID 82085018
3-(2,4,6-trimethylanilino)propanethioamide
CID 82080350
1-(2,4,6-trimethylanilino)ethanol
CID 160916728
(2,4,6-trimethylphenyl)thiourea
CID 2731118
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-bromo-5-methylbenzamide
CID 104851568
3-(3-chloro-4-fluoroanilino)butanethioamide
CID 82086360
3-[(4-fluoro-2-methylphenyl)sulfonylamino]butanethioamide
CID 62093527

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,6-trimethylanilino)butanethioamide?
The IUPAC name of 3-(2,4,6-trimethylanilino)butanethioamide (CID 82083745) is 3-(2,4,6-trimethylanilino)butanethioamide.
What is the SMILES notation for 3-(2,4,6-trimethylanilino)butanethioamide?
The canonical SMILES for 3-(2,4,6-trimethylanilino)butanethioamide is Cc1cc(C)c(NC(C)CC(N)=S)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylanilino)butanethioamide?
The InChIKey is IHNIDFMGPJHEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c1-8-5-9(2)13(10(3)6-8)15-11(4)7-12(14)16/h5-6,11,15H,7H2,1-4H3,(H2,14,16).
What are the key properties of 3-(2,4,6-trimethylanilino)butanethioamide?
3-(2,4,6-trimethylanilino)butanethioamide has a molecular weight of 236.38 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylanilino)butanethioamide is sourced from PubChem (CID 82083745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).