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

C9H19NS — CID 144938197

IUPACethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate
SMILESC=C(S/C=N/C)C(C)C.CC
InChIInChI=1S/C7H13NS.C2H6/c1-6(2)7(3)9-5-8-4;1-2/h5-6H,3H2,1-2,4H3;1-2H3/b8-5+;
InChIKeyZTBKOMJCPOSFLO-HAAWTFQLSA-N
MW173.32 g/mol
LogP3.57
Rot. Bonds3

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

ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate (PubChem CID 144938197) has the molecular formula C9H19NS and a molecular weight of 173.32 g/mol. Its IUPAC name is ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate.

Molecular Properties

Compound Nameethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate
PubChem CID144938197
Molecular FormulaC9H19NS
Molecular Weight173.32 g/mol
Exact Mass173.12
IUPAC Nameethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate
SMILESC=C(S/C=N/C)C(C)C.CC
InChIInChI=1S/C7H13NS.C2H6/c1-6(2)7(3)9-5-8-4;1-2/h5-6H,3H2,1-2,4H3;1-2H3/b8-5+;
InChIKeyZTBKOMJCPOSFLO-HAAWTFQLSA-N
XLogP3.57
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.32
LogP ≤ 53.57
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 ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate?
The IUPAC name of ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate (CID 144938197) is ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate.
What is the SMILES notation for ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate?
The canonical SMILES for ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate is C=C(S/C=N/C)C(C)C.CC.
What is the InChIKey of ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate?
The InChIKey is ZTBKOMJCPOSFLO-HAAWTFQLSA-N. The full InChI is InChI=1S/C7H13NS.C2H6/c1-6(2)7(3)9-5-8-4;1-2/h5-6H,3H2,1-2,4H3;1-2H3/b8-5+;.
What are the key properties of ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate?
ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate has a molecular weight of 173.32 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylbut-1-en-2-yl N-methylmethanimidothioate is sourced from PubChem (CID 144938197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).