methyl N-(2-methylbutyl)methanimidothioate

C7H15NS — CID 123835889

IUPACmethyl N-(2-methylbutyl)methanimidothioate
SMILESCCC(C)C/N=C/SC
InChIInChI=1S/C7H15NS/c1-4-7(2)5-8-6-9-3/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyCBMFDQPWIGFCJZ-SOFGYWHQSA-N
MW145.27 g/mol
LogP2.42
Rot. Bonds4

About methyl N-(2-methylbutyl)methanimidothioate

methyl N-(2-methylbutyl)methanimidothioate (PubChem CID 123835889) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is methyl N-(2-methylbutyl)methanimidothioate.

Molecular Properties

Compound Namemethyl N-(2-methylbutyl)methanimidothioate
PubChem CID123835889
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Namemethyl N-(2-methylbutyl)methanimidothioate
SMILESCCC(C)C/N=C/SC
InChIInChI=1S/C7H15NS/c1-4-7(2)5-8-6-9-3/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyCBMFDQPWIGFCJZ-SOFGYWHQSA-N
XLogP2.42
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 52.42
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

N'-(2-methylbutyl)methanimidamide
CID 88931740
2-methylbutyl N-methylmethanimidothioate
CID 135141123
3-methylpentane;propane
CID 123266773
methane;3-methylpentane
CID 153359275
methane;3-methylpentane
CID 157218592
3-methylpentane;hydrate
CID 144914279
ethane;3-methylpentane
CID 91147782
[(2R)-2-methylbutyl]diazene
CID 88856241
N-[(2R)-2,4-dimethylhexyl]-2-methylidenebutan-1-imine
CID 139551304
(Z)-N-(2-methylbutyl)pent-3-en-2-imine
CID 123418366
2-methyl-1-(2-methylbutoxy)butane
CID 4584641
(E)-5-methyl-1-methylsulfanylhept-1-en-3-one
CID 163415693

Frequently Asked Questions

What is the IUPAC name of methyl N-(2-methylbutyl)methanimidothioate?
The IUPAC name of methyl N-(2-methylbutyl)methanimidothioate (CID 123835889) is methyl N-(2-methylbutyl)methanimidothioate.
What is the SMILES notation for methyl N-(2-methylbutyl)methanimidothioate?
The canonical SMILES for methyl N-(2-methylbutyl)methanimidothioate is CCC(C)C/N=C/SC.
What is the InChIKey of methyl N-(2-methylbutyl)methanimidothioate?
The InChIKey is CBMFDQPWIGFCJZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H15NS/c1-4-7(2)5-8-6-9-3/h6-7H,4-5H2,1-3H3/b8-6+.
What are the key properties of methyl N-(2-methylbutyl)methanimidothioate?
methyl N-(2-methylbutyl)methanimidothioate has a molecular weight of 145.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(2-methylbutyl)methanimidothioate is sourced from PubChem (CID 123835889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).