ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate

C12H22N2O2S2 — CID 152749612

IUPACethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate
SMILESCCSCSC(=NO)C(C(=O)NC)C1(C)CCC1
InChIInChI=1S/C12H22N2O2S2/c1-4-17-8-18-11(14-16)9(10(15)13-3)12(2)6-5-7-12/h9,16H,4-8H2,1-3H3,(H,13,15)
InChIKeySEFRQIWIRKJDKA-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.77
Rot. Bonds6

About ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate

ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate (PubChem CID 152749612) has the molecular formula C12H22N2O2S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate.

Molecular Properties

Compound Nameethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate
PubChem CID152749612
Molecular FormulaC12H22N2O2S2
Molecular Weight290.45 g/mol
Exact Mass290.11
IUPAC Nameethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate
SMILESCCSCSC(=NO)C(C(=O)NC)C1(C)CCC1
InChIInChI=1S/C12H22N2O2S2/c1-4-17-8-18-11(14-16)9(10(15)13-3)12(2)6-5-7-12/h9,16H,4-8H2,1-3H3,(H,13,15)
InChIKeySEFRQIWIRKJDKA-UHFFFAOYSA-N
XLogP2.77
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate?
The IUPAC name of ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate (CID 152749612) is ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate.
What is the SMILES notation for ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate?
The canonical SMILES for ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate is CCSCSC(=NO)C(C(=O)NC)C1(C)CCC1.
What is the InChIKey of ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate?
The InChIKey is SEFRQIWIRKJDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S2/c1-4-17-8-18-11(14-16)9(10(15)13-3)12(2)6-5-7-12/h9,16H,4-8H2,1-3H3,(H,13,15).
What are the key properties of ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate?
ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate has a molecular weight of 290.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethylsulfanylmethyl N-hydroxy-3-(methylamino)-2-(1-methylcyclobutyl)-3-oxopropanimidothioate is sourced from PubChem (CID 152749612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).