ethyl N-ethylbutanimidothioate

C8H17NS — CID 139565654

IUPACethyl N-ethylbutanimidothioate
SMILESCCC/C(=N\CC)SCC
InChIInChI=1S/C8H17NS/c1-4-7-8(9-5-2)10-6-3/h4-7H2,1-3H3/b9-8+
InChIKeySAZZGQPSZCMMTA-CMDGGOBGSA-N
MW159.30 g/mol
LogP2.96
Rot. Bonds4

About ethyl N-ethylbutanimidothioate

ethyl N-ethylbutanimidothioate (PubChem CID 139565654) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is ethyl N-ethylbutanimidothioate.

Molecular Properties

Compound Nameethyl N-ethylbutanimidothioate
PubChem CID139565654
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Nameethyl N-ethylbutanimidothioate
SMILESCCC/C(=N\CC)SCC
InChIInChI=1S/C8H17NS/c1-4-7-8(9-5-2)10-6-3/h4-7H2,1-3H3/b9-8+
InChIKeySAZZGQPSZCMMTA-CMDGGOBGSA-N
XLogP2.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-methylpropanimidothioate
CID 123780408
ethyl N,4-dihydroxybutanimidothioate
CID 130130184
(E)-4,5-dimethyloct-4-ene
CID 12714364
ethyl 3-aminopropanedithioate
CID 11108169
ethyl N'-hexylcarbamimidothioate
CID 154136436
methyl N-ethyl-2-nitroethanimidothioate
CID 54531146
N-ethyl-1,1-difluoromethanimine
CID 23233688
2-(diaminomethylideneamino)ethyl butanoate
CID 121338595
2-ethylguanidine;nitrous acid
CID 174966669
2-methyl-N-propylhex-1-en-3-imine
CID 123390647
2-(N,N'-diethylcarbamimidoyl)sulfanylethyl N,N'-diethylcarbamimidothioate;hydrobromide
CID 54604706
(Z)-3-ethylsulfanyl-N-methylbut-2-en-2-amine
CID 144564528

Frequently Asked Questions

What is the IUPAC name of ethyl N-ethylbutanimidothioate?
The IUPAC name of ethyl N-ethylbutanimidothioate (CID 139565654) is ethyl N-ethylbutanimidothioate.
What is the SMILES notation for ethyl N-ethylbutanimidothioate?
The canonical SMILES for ethyl N-ethylbutanimidothioate is CCC/C(=N\CC)SCC.
What is the InChIKey of ethyl N-ethylbutanimidothioate?
The InChIKey is SAZZGQPSZCMMTA-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H17NS/c1-4-7-8(9-5-2)10-6-3/h4-7H2,1-3H3/b9-8+.
What are the key properties of ethyl N-ethylbutanimidothioate?
ethyl N-ethylbutanimidothioate has a molecular weight of 159.30 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-ethylbutanimidothioate is sourced from PubChem (CID 139565654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).