N,N-diethylpropanethioamide;methane;methyl propanoate

C14H35NO2S — CID 158248779

IUPACN,N-diethylpropanethioamide;methane;methyl propanoate
SMILESC.C.C.CCC(=O)OC.CCC(=S)N(CC)CC
InChIInChI=1S/C7H15NS.C4H8O2.3CH4/c1-4-7(9)8(5-2)6-3;1-3-4(5)6-2;;;/h4-6H2,1-3H3;3H2,1-2H3;3*1H4
InChIKeyGGLJTRMCHCXMSZ-UHFFFAOYSA-N
MW281.51 g/mol
LogP4.54
Rot. Bonds4

About N,N-diethylpropanethioamide;methane;methyl propanoate

N,N-diethylpropanethioamide;methane;methyl propanoate (PubChem CID 158248779) has the molecular formula C14H35NO2S and a molecular weight of 281.51 g/mol. Its IUPAC name is N,N-diethylpropanethioamide;methane;methyl propanoate.

Molecular Properties

Compound NameN,N-diethylpropanethioamide;methane;methyl propanoate
PubChem CID158248779
Molecular FormulaC14H35NO2S
Molecular Weight281.51 g/mol
Exact Mass281.24
IUPAC NameN,N-diethylpropanethioamide;methane;methyl propanoate
SMILESC.C.C.CCC(=O)OC.CCC(=S)N(CC)CC
InChIInChI=1S/C7H15NS.C4H8O2.3CH4/c1-4-7(9)8(5-2)6-3;1-3-4(5)6-2;;;/h4-6H2,1-3H3;3H2,1-2H3;3*1H4
InChIKeyGGLJTRMCHCXMSZ-UHFFFAOYSA-N
XLogP4.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethylpropanethioamide
CID 638150
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
1-hydroxypropan-2-one;methane;methyl propanoate
CID 162000894
CID 45052167
CID 45052167
lithium;hydride;methyl propanoate
CID 174158387
methyl propanoate;trichlorostannane
CID 174538862
formic acid;methyl propanoate
CID 161212628
methyl propanoate;sulfuryl difluoride
CID 146421317
methyl 3-propanoyloxypropanoate;3-oxobutyl propanoate
CID 160585097
2-(diethylamino)-2-sulfanylideneacetic acid
CID 87499901
methyl methanesulfonate;methyl propanoate
CID 174856082

Frequently Asked Questions

What is the IUPAC name of N,N-diethylpropanethioamide;methane;methyl propanoate?
The IUPAC name of N,N-diethylpropanethioamide;methane;methyl propanoate (CID 158248779) is N,N-diethylpropanethioamide;methane;methyl propanoate.
What is the SMILES notation for N,N-diethylpropanethioamide;methane;methyl propanoate?
The canonical SMILES for N,N-diethylpropanethioamide;methane;methyl propanoate is C.C.C.CCC(=O)OC.CCC(=S)N(CC)CC.
What is the InChIKey of N,N-diethylpropanethioamide;methane;methyl propanoate?
The InChIKey is GGLJTRMCHCXMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS.C4H8O2.3CH4/c1-4-7(9)8(5-2)6-3;1-3-4(5)6-2;;;/h4-6H2,1-3H3;3H2,1-2H3;3*1H4.
What are the key properties of N,N-diethylpropanethioamide;methane;methyl propanoate?
N,N-diethylpropanethioamide;methane;methyl propanoate has a molecular weight of 281.51 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylpropanethioamide;methane;methyl propanoate is sourced from PubChem (CID 158248779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).