methyl N-(3-methylbutyl)ethanimidothioate

C8H17NS — CID 123317974

IUPACmethyl N-(3-methylbutyl)ethanimidothioate
SMILESCS/C(C)=N/CCC(C)C
InChIInChI=1S/C8H17NS/c1-7(2)5-6-9-8(3)10-4/h7H,5-6H2,1-4H3/b9-8+
InChIKeyZGDCYNTZJRWZPQ-CMDGGOBGSA-N
MW159.30 g/mol
LogP2.81
Rot. Bonds3

About methyl N-(3-methylbutyl)ethanimidothioate

methyl N-(3-methylbutyl)ethanimidothioate (PubChem CID 123317974) has the molecular formula C8H17NS and a molecular weight of 159.30 g/mol. Its IUPAC name is methyl N-(3-methylbutyl)ethanimidothioate.

Molecular Properties

Compound Namemethyl N-(3-methylbutyl)ethanimidothioate
PubChem CID123317974
Molecular FormulaC8H17NS
Molecular Weight159.30 g/mol
Exact Mass159.11
IUPAC Namemethyl N-(3-methylbutyl)ethanimidothioate
SMILESCS/C(C)=N/CCC(C)C
InChIInChI=1S/C8H17NS/c1-7(2)5-6-9-8(3)10-4/h7H,5-6H2,1-4H3/b9-8+
InChIKeyZGDCYNTZJRWZPQ-CMDGGOBGSA-N
XLogP2.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.30
LogP ≤ 52.81
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

1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine
CID 110978587
1-[(2R)-3-methylbutan-2-yl]-2-(3-methylbutyl)guanidine
CID 122697562
N-(3-methylbutyl)-1,1-diphenylmethanimine
CID 11054109
N-(3-methylbutyl)-2-methylsulfanylethenimine
CID 123331007
1-cyclopropyl-2-(3-methylbutyl)guanidine
CID 62362173
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933
1-carbamimidoyl-2-(3-methylbutyl)guanidine
CID 176524871
ethane;2-(4-methylpentyl)guanidine
CID 170602256
S-(4-methylpentyl) ethanethioate
CID 58676407
1-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111811893
N'-(3-methylbutyl)-4-[5-[4-[N'-(3-methylbutyl)carbamimidoyl]phenoxy]pentoxy]benzenecarboximidamide;hydrochloride
CID 44531498
4-methyl-N-[4-(4-methylpentan-2-ylideneamino)butyl]pentan-2-imine
CID 71352712

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-methylbutyl)ethanimidothioate?
The IUPAC name of methyl N-(3-methylbutyl)ethanimidothioate (CID 123317974) is methyl N-(3-methylbutyl)ethanimidothioate.
What is the SMILES notation for methyl N-(3-methylbutyl)ethanimidothioate?
The canonical SMILES for methyl N-(3-methylbutyl)ethanimidothioate is CS/C(C)=N/CCC(C)C.
What is the InChIKey of methyl N-(3-methylbutyl)ethanimidothioate?
The InChIKey is ZGDCYNTZJRWZPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H17NS/c1-7(2)5-6-9-8(3)10-4/h7H,5-6H2,1-4H3/b9-8+.
What are the key properties of methyl N-(3-methylbutyl)ethanimidothioate?
methyl N-(3-methylbutyl)ethanimidothioate has a molecular weight of 159.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-methylbutyl)ethanimidothioate is sourced from PubChem (CID 123317974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).