4,4-diethoxybutanethioamide

C8H17NO2S — CID 100936326

IUPAC4,4-diethoxybutanethioamide
SMILESCCOC(CCC(N)=S)OCC
InChIInChI=1S/C8H17NO2S/c1-3-10-8(11-4-2)6-5-7(9)12/h8H,3-6H2,1-2H3,(H2,9,12)
InChIKeyBMVBPIXWXGLKRX-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.45
Rot. Bonds7

About 4,4-diethoxybutanethioamide

4,4-diethoxybutanethioamide (PubChem CID 100936326) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 4,4-diethoxybutanethioamide.

Molecular Properties

Compound Name4,4-diethoxybutanethioamide
PubChem CID100936326
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name4,4-diethoxybutanethioamide
SMILESCCOC(CCC(N)=S)OCC
InChIInChI=1S/C8H17NO2S/c1-3-10-8(11-4-2)6-5-7(9)12/h8H,3-6H2,1-2H3,(H2,9,12)
InChIKeyBMVBPIXWXGLKRX-UHFFFAOYSA-N
XLogP1.45
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,3-diethoxypropylthiourea
CID 59818330
5,5-diethoxy-2-methylpent-1-ene
CID 131855560
1,1,7,7-tetraethoxyheptan-4-amine
CID 10469545
4-hydroxypentanethioamide
CID 57055107
1-amino-4,4-diethoxybutane-1,1-diol
CID 143659867
3-ethoxypentanethioamide
CID 43175214
5-(3,3-diethoxypropylamino)pentanamide
CID 114162185
9,9-diethoxynonane-2,6-dione
CID 14114892
2-(3,3-diethoxypropylamino)propanamide
CID 81095052
bis(4,4-diethoxybutyl) heptanedioate
CID 139990604
3,3-diethoxypropyl carbamimidothioate
CID 81090658
potassium 3,3-diethoxypropan-1-olate
CID 23688415

Frequently Asked Questions

What is the IUPAC name of 4,4-diethoxybutanethioamide?
The IUPAC name of 4,4-diethoxybutanethioamide (CID 100936326) is 4,4-diethoxybutanethioamide.
What is the SMILES notation for 4,4-diethoxybutanethioamide?
The canonical SMILES for 4,4-diethoxybutanethioamide is CCOC(CCC(N)=S)OCC.
What is the InChIKey of 4,4-diethoxybutanethioamide?
The InChIKey is BMVBPIXWXGLKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-3-10-8(11-4-2)6-5-7(9)12/h8H,3-6H2,1-2H3,(H2,9,12).
What are the key properties of 4,4-diethoxybutanethioamide?
4,4-diethoxybutanethioamide has a molecular weight of 191.30 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxybutanethioamide is sourced from PubChem (CID 100936326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).