3-methylbut-1-en-2-yl N-methylmethanimidothioate

C7H13NS — CID 91312751

IUPAC3-methylbut-1-en-2-yl N-methylmethanimidothioate
SMILESC=C(S/C=N/C)C(C)C
InChIInChI=1S/C7H13NS/c1-6(2)7(3)9-5-8-4/h5-6H,3H2,1-2,4H3/b8-5+
InChIKeyFSJNAHYCBQSHOV-VMPITWQZSA-N
MW143.25 g/mol
LogP2.55
Rot. Bonds3

About 3-methylbut-1-en-2-yl N-methylmethanimidothioate

3-methylbut-1-en-2-yl N-methylmethanimidothioate (PubChem CID 91312751) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is 3-methylbut-1-en-2-yl N-methylmethanimidothioate.

Molecular Properties

Compound Name3-methylbut-1-en-2-yl N-methylmethanimidothioate
PubChem CID91312751
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name3-methylbut-1-en-2-yl N-methylmethanimidothioate
SMILESC=C(S/C=N/C)C(C)C
InChIInChI=1S/C7H13NS/c1-6(2)7(3)9-5-8-4/h5-6H,3H2,1-2,4H3/b8-5+
InChIKeyFSJNAHYCBQSHOV-VMPITWQZSA-N
XLogP2.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 52.55
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 3-methylbut-1-en-2-yl N-methylmethanimidothioate?
The IUPAC name of 3-methylbut-1-en-2-yl N-methylmethanimidothioate (CID 91312751) is 3-methylbut-1-en-2-yl N-methylmethanimidothioate.
What is the SMILES notation for 3-methylbut-1-en-2-yl N-methylmethanimidothioate?
The canonical SMILES for 3-methylbut-1-en-2-yl N-methylmethanimidothioate is C=C(S/C=N/C)C(C)C.
What is the InChIKey of 3-methylbut-1-en-2-yl N-methylmethanimidothioate?
The InChIKey is FSJNAHYCBQSHOV-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NS/c1-6(2)7(3)9-5-8-4/h5-6H,3H2,1-2,4H3/b8-5+.
What are the key properties of 3-methylbut-1-en-2-yl N-methylmethanimidothioate?
3-methylbut-1-en-2-yl N-methylmethanimidothioate has a molecular weight of 143.25 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-1-en-2-yl N-methylmethanimidothioate is sourced from PubChem (CID 91312751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).