(3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate

C15H19NS2 — CID 139421449

IUPAC(3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate
SMILESC=C(C)/C(C)=C/N=C(\C)Sc1cccc(SC)c1
InChIInChI=1S/C15H19NS2/c1-11(2)12(3)10-16-13(4)18-15-8-6-7-14(9-15)17-5/h6-10H,1H2,2-5H3/b12-10+,16-13+
InChIKeyDIOKLISSVSGSOE-XBKMVRDJSA-N
MW277.46 g/mol
LogP5.40
Rot. Bonds4

About (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate

(3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate (PubChem CID 139421449) has the molecular formula C15H19NS2 and a molecular weight of 277.46 g/mol. Its IUPAC name is (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate.

Molecular Properties

Compound Name(3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate
PubChem CID139421449
Molecular FormulaC15H19NS2
Molecular Weight277.46 g/mol
Exact Mass277.10
IUPAC Name(3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate
SMILESC=C(C)/C(C)=C/N=C(\C)Sc1cccc(SC)c1
InChIInChI=1S/C15H19NS2/c1-11(2)12(3)10-16-13(4)18-15-8-6-7-14(9-15)17-5/h6-10H,1H2,2-5H3/b12-10+,16-13+
InChIKeyDIOKLISSVSGSOE-XBKMVRDJSA-N
XLogP5.40
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate?
The IUPAC name of (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate (CID 139421449) is (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate.
What is the SMILES notation for (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate?
The canonical SMILES for (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate is C=C(C)/C(C)=C/N=C(\C)Sc1cccc(SC)c1.
What is the InChIKey of (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate?
The InChIKey is DIOKLISSVSGSOE-XBKMVRDJSA-N. The full InChI is InChI=1S/C15H19NS2/c1-11(2)12(3)10-16-13(4)18-15-8-6-7-14(9-15)17-5/h6-10H,1H2,2-5H3/b12-10+,16-13+.
What are the key properties of (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate?
(3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate has a molecular weight of 277.46 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfanylphenyl) N-[(1E)-2,3-dimethylbuta-1,3-dienyl]ethanimidothioate is sourced from PubChem (CID 139421449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).