4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide

C13H22N2S2 — CID 65249134

IUPAC4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide
SMILESCCN(CCC(C)(C)C(N)=S)Cc1cccs1
InChIInChI=1S/C13H22N2S2/c1-4-15(10-11-6-5-9-17-11)8-7-13(2,3)12(14)16/h5-6,9H,4,7-8,10H2,1-3H3,(H2,14,16)
InChIKeyCJFNIGUJLUYKPC-UHFFFAOYSA-N
MW270.47 g/mol
LogP3.27
Rot. Bonds7

About 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide

4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide (PubChem CID 65249134) has the molecular formula C13H22N2S2 and a molecular weight of 270.47 g/mol. Its IUPAC name is 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide
PubChem CID65249134
Molecular FormulaC13H22N2S2
Molecular Weight270.47 g/mol
Exact Mass270.12
IUPAC Name4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide
SMILESCCN(CCC(C)(C)C(N)=S)Cc1cccs1
InChIInChI=1S/C13H22N2S2/c1-4-15(10-11-6-5-9-17-11)8-7-13(2,3)12(14)16/h5-6,9H,4,7-8,10H2,1-3H3,(H2,14,16)
InChIKeyCJFNIGUJLUYKPC-UHFFFAOYSA-N
XLogP3.27
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylpentanoic acid
CID 65254843
2,2-dimethyl-3-thiophen-2-ylpropanethioamide
CID 174989051
3-[ethyl(thiophen-2-ylmethyl)amino]-N'-hydroxypropanimidamide
CID 61436828
2-[ethyl(2-thiophen-2-ylethyl)amino]ethanethioamide
CID 63775676
4-[ethyl(thiophen-2-ylmethyl)amino]butan-1-ol
CID 61437450
methyl 3-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylpropanoate
CID 79619619
1-N,2-diethyl-1-N-(thiophen-2-ylmethyl)butane-1,2-diamine
CID 79814982
N,N'-diethyl-N'-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 10512741
N',2-diethyl-N'-(thiophen-2-ylmethyl)butane-1,4-diamine
CID 81079435
2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369312
4-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 61436627
2-ethyl-2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]butan-1-ol
CID 55055329

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide (CID 65249134) is 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide is CCN(CCC(C)(C)C(N)=S)Cc1cccs1.
What is the InChIKey of 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide?
The InChIKey is CJFNIGUJLUYKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S2/c1-4-15(10-11-6-5-9-17-11)8-7-13(2,3)12(14)16/h5-6,9H,4,7-8,10H2,1-3H3,(H2,14,16).
What are the key properties of 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide?
4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide has a molecular weight of 270.47 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(thiophen-2-ylmethyl)amino]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65249134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).