methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate

C9H15NS — CID 175631123

IUPACmethyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate
SMILESC=C(C)/C=C(C)\N=C(/C)SC
InChIInChI=1S/C9H15NS/c1-7(2)6-8(3)10-9(4)11-5/h6H,1H2,2-5H3/b8-6-,10-9+
InChIKeyBUOCKNMEPYGDJG-JWJWWGMXSA-N
MW169.29 g/mol
LogP3.25
Rot. Bonds2

About methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate

methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate (PubChem CID 175631123) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate
PubChem CID175631123
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Namemethyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate
SMILESC=C(C)/C=C(C)\N=C(/C)SC
InChIInChI=1S/C9H15NS/c1-7(2)6-8(3)10-9(4)11-5/h6H,1H2,2-5H3/b8-6-,10-9+
InChIKeyBUOCKNMEPYGDJG-JWJWWGMXSA-N
XLogP3.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 53.25
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate?
The IUPAC name of methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate (CID 175631123) is methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate.
What is the SMILES notation for methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate?
The canonical SMILES for methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate is C=C(C)/C=C(C)\N=C(/C)SC.
What is the InChIKey of methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate?
The InChIKey is BUOCKNMEPYGDJG-JWJWWGMXSA-N. The full InChI is InChI=1S/C9H15NS/c1-7(2)6-8(3)10-9(4)11-5/h6H,1H2,2-5H3/b8-6-,10-9+.
What are the key properties of methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate?
methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate has a molecular weight of 169.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidothioate is sourced from PubChem (CID 175631123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).