3-(diethylamino)butanethioamide

C8H18N2S — CID 60913330

IUPAC3-(diethylamino)butanethioamide
SMILESCCN(CC)C(C)CC(N)=S
InChIInChI=1S/C8H18N2S/c1-4-10(5-2)7(3)6-8(9)11/h7H,4-6H2,1-3H3,(H2,9,11)
InChIKeyDJIMQEAKYZCUBG-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.39
Rot. Bonds5

About 3-(diethylamino)butanethioamide

3-(diethylamino)butanethioamide (PubChem CID 60913330) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-(diethylamino)butanethioamide.

Molecular Properties

Compound Name3-(diethylamino)butanethioamide
PubChem CID60913330
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name3-(diethylamino)butanethioamide
SMILESCCN(CC)C(C)CC(N)=S
InChIInChI=1S/C8H18N2S/c1-4-10(5-2)7(3)6-8(9)11/h7H,4-6H2,1-3H3,(H2,9,11)
InChIKeyDJIMQEAKYZCUBG-UHFFFAOYSA-N
XLogP1.39
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-(2-hydroxy-2-methylpropyl)amino]butanethioamide
CID 79381834
3-[butan-2-yl(methyl)amino]butanethioamide
CID 60913502
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]butanethioamide
CID 107479923
3-[1-(dimethylamino)propan-2-yl-ethylamino]butanethioamide
CID 103189028
3-[methyl(2-methylpropyl)amino]butanethioamide
CID 60913501
3-(diethylamino)butanimidamide
CID 60913341
3-[2-hydroxyethyl(methyl)amino]butanethioamide
CID 60961415
3-methylpentanethioamide
CID 54078997
N-(4-amino-4-sulfanylidenebutan-2-yl)-N-methylformamide
CID 64991857
3-[butan-2-yl(ethyl)amino]propanethioamide
CID 43274551
2-[1-(dimethylamino)propan-2-yl-ethylamino]ethanethioamide
CID 103189022
3-[methyl(2-methylsulfanylethyl)amino]butanethioamide
CID 112659818

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)butanethioamide?
The IUPAC name of 3-(diethylamino)butanethioamide (CID 60913330) is 3-(diethylamino)butanethioamide.
What is the SMILES notation for 3-(diethylamino)butanethioamide?
The canonical SMILES for 3-(diethylamino)butanethioamide is CCN(CC)C(C)CC(N)=S.
What is the InChIKey of 3-(diethylamino)butanethioamide?
The InChIKey is DJIMQEAKYZCUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-4-10(5-2)7(3)6-8(9)11/h7H,4-6H2,1-3H3,(H2,9,11).
What are the key properties of 3-(diethylamino)butanethioamide?
3-(diethylamino)butanethioamide has a molecular weight of 174.31 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)butanethioamide is sourced from PubChem (CID 60913330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).