ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate

C8H15NS — CID 138626612

IUPACethyl N-(3-methylbut-1-en-2-yl)methanimidothioate
SMILESC=C(/N=C/SCC)C(C)C
InChIInChI=1S/C8H15NS/c1-5-10-6-9-8(4)7(2)3/h6-7H,4-5H2,1-3H3/b9-6+
InChIKeyZRNMKEFJMSQRND-RMKNXTFCSA-N
MW157.28 g/mol
LogP2.94
Rot. Bonds4

About ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate

ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate (PubChem CID 138626612) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate.

Molecular Properties

Compound Nameethyl N-(3-methylbut-1-en-2-yl)methanimidothioate
PubChem CID138626612
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC Nameethyl N-(3-methylbut-1-en-2-yl)methanimidothioate
SMILESC=C(/N=C/SCC)C(C)C
InChIInChI=1S/C8H15NS/c1-5-10-6-9-8(4)7(2)3/h6-7H,4-5H2,1-3H3/b9-6+
InChIKeyZRNMKEFJMSQRND-RMKNXTFCSA-N
XLogP2.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.94
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 ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate?
The IUPAC name of ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate (CID 138626612) is ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate.
What is the SMILES notation for ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate?
The canonical SMILES for ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate is C=C(/N=C/SCC)C(C)C.
What is the InChIKey of ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate?
The InChIKey is ZRNMKEFJMSQRND-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15NS/c1-5-10-6-9-8(4)7(2)3/h6-7H,4-5H2,1-3H3/b9-6+.
What are the key properties of ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate?
ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate has a molecular weight of 157.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-methylbut-1-en-2-yl)methanimidothioate is sourced from PubChem (CID 138626612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).