2-methylbutyl N-methylmethanimidothioate

C7H15NS — CID 135141123

IUPAC2-methylbutyl N-methylmethanimidothioate
SMILESCCC(C)CS/C=N/C
InChIInChI=1S/C7H15NS/c1-4-7(2)5-9-6-8-3/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyHTECPOPSRHAFMY-SOFGYWHQSA-N
MW145.27 g/mol
LogP2.42
Rot. Bonds4

About 2-methylbutyl N-methylmethanimidothioate

2-methylbutyl N-methylmethanimidothioate (PubChem CID 135141123) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is 2-methylbutyl N-methylmethanimidothioate.

Molecular Properties

Compound Name2-methylbutyl N-methylmethanimidothioate
PubChem CID135141123
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC Name2-methylbutyl N-methylmethanimidothioate
SMILESCCC(C)CS/C=N/C
InChIInChI=1S/C7H15NS/c1-4-7(2)5-9-6-8-3/h6-7H,4-5H2,1-3H3/b8-6+
InChIKeyHTECPOPSRHAFMY-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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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl N-methylmethanimidothioate?
The IUPAC name of 2-methylbutyl N-methylmethanimidothioate (CID 135141123) is 2-methylbutyl N-methylmethanimidothioate.
What is the SMILES notation for 2-methylbutyl N-methylmethanimidothioate?
The canonical SMILES for 2-methylbutyl N-methylmethanimidothioate is CCC(C)CS/C=N/C.
What is the InChIKey of 2-methylbutyl N-methylmethanimidothioate?
The InChIKey is HTECPOPSRHAFMY-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H15NS/c1-4-7(2)5-9-6-8-3/h6-7H,4-5H2,1-3H3/b8-6+.
What are the key properties of 2-methylbutyl N-methylmethanimidothioate?
2-methylbutyl N-methylmethanimidothioate 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 2-methylbutyl N-methylmethanimidothioate is sourced from PubChem (CID 135141123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).