[(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate

C9H17NS — CID 129180624

IUPAC[(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate
SMILESC/C=C\C(C)(C)S/C(C)=N/C
InChIInChI=1S/C9H17NS/c1-6-7-9(3,4)11-8(2)10-5/h6-7H,1-5H3/b7-6-,10-8+
InChIKeyDXOKAQXJPCJIID-VAAURPRASA-N
MW171.31 g/mol
LogP3.12
Rot. Bonds2

About [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate

[(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate (PubChem CID 129180624) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate.

Molecular Properties

Compound Name[(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate
PubChem CID129180624
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name[(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate
SMILESC/C=C\C(C)(C)S/C(C)=N/C
InChIInChI=1S/C9H17NS/c1-6-7-9(3,4)11-8(2)10-5/h6-7H,1-5H3/b7-6-,10-8+
InChIKeyDXOKAQXJPCJIID-VAAURPRASA-N
XLogP3.12
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 ≤ 53.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate?
The IUPAC name of [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate (CID 129180624) is [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate.
What is the SMILES notation for [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate?
The canonical SMILES for [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate is C/C=C\C(C)(C)S/C(C)=N/C.
What is the InChIKey of [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate?
The InChIKey is DXOKAQXJPCJIID-VAAURPRASA-N. The full InChI is InChI=1S/C9H17NS/c1-6-7-9(3,4)11-8(2)10-5/h6-7H,1-5H3/b7-6-,10-8+.
What are the key properties of [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate?
[(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate has a molecular weight of 171.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methylpent-3-en-2-yl] N-methylethanimidothioate is sourced from PubChem (CID 129180624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).