4-methylpent-2-en-3-yl N-methylethanimidothioate

C9H17NS — CID 155458351

IUPAC4-methylpent-2-en-3-yl N-methylethanimidothioate
SMILESCC=C(S/C(C)=N/C)C(C)C
InChIInChI=1S/C9H17NS/c1-6-9(7(2)3)11-8(4)10-5/h6-7H,1-5H3/b9-6?,10-8+
InChIKeyDFRGAMKSBFWROR-OWBFWQEZSA-N
MW171.31 g/mol
LogP3.33
Rot. Bonds2

About 4-methylpent-2-en-3-yl N-methylethanimidothioate

4-methylpent-2-en-3-yl N-methylethanimidothioate (PubChem CID 155458351) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 4-methylpent-2-en-3-yl N-methylethanimidothioate.

Molecular Properties

Compound Name4-methylpent-2-en-3-yl N-methylethanimidothioate
PubChem CID155458351
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name4-methylpent-2-en-3-yl N-methylethanimidothioate
SMILESCC=C(S/C(C)=N/C)C(C)C
InChIInChI=1S/C9H17NS/c1-6-9(7(2)3)11-8(4)10-5/h6-7H,1-5H3/b9-6?,10-8+
InChIKeyDFRGAMKSBFWROR-OWBFWQEZSA-N
XLogP3.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.33
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 4-methylpent-2-en-3-yl N-methylethanimidothioate?
The IUPAC name of 4-methylpent-2-en-3-yl N-methylethanimidothioate (CID 155458351) is 4-methylpent-2-en-3-yl N-methylethanimidothioate.
What is the SMILES notation for 4-methylpent-2-en-3-yl N-methylethanimidothioate?
The canonical SMILES for 4-methylpent-2-en-3-yl N-methylethanimidothioate is CC=C(S/C(C)=N/C)C(C)C.
What is the InChIKey of 4-methylpent-2-en-3-yl N-methylethanimidothioate?
The InChIKey is DFRGAMKSBFWROR-OWBFWQEZSA-N. The full InChI is InChI=1S/C9H17NS/c1-6-9(7(2)3)11-8(4)10-5/h6-7H,1-5H3/b9-6?,10-8+.
What are the key properties of 4-methylpent-2-en-3-yl N-methylethanimidothioate?
4-methylpent-2-en-3-yl N-methylethanimidothioate has a molecular weight of 171.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-2-en-3-yl N-methylethanimidothioate is sourced from PubChem (CID 155458351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).