2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone

C18H19NOS2 — CID 143968405

IUPAC2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone
SMILES[H]/N=C(/C(=O)c1cc(SC)c(SC)cc1C)C1=CC=CCC=C1
InChIInChI=1S/C18H19NOS2/c1-12-10-15(21-2)16(22-3)11-14(12)18(20)17(19)13-8-6-4-5-7-9-13/h4,6-11,19H,5H2,1-3H3/b19-17+
InChIKeyNQHGYOKIXXKPRZ-HTXNQAPBSA-N
MW329.49 g/mol
LogP5.08
Rot. Bonds5

About 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone

2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone (PubChem CID 143968405) has the molecular formula C18H19NOS2 and a molecular weight of 329.49 g/mol. Its IUPAC name is 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone
PubChem CID143968405
Molecular FormulaC18H19NOS2
Molecular Weight329.49 g/mol
Exact Mass329.09
IUPAC Name2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone
SMILES[H]/N=C(/C(=O)c1cc(SC)c(SC)cc1C)C1=CC=CCC=C1
InChIInChI=1S/C18H19NOS2/c1-12-10-15(21-2)16(22-3)11-14(12)18(20)17(19)13-8-6-4-5-7-9-13/h4,6-11,19H,5H2,1-3H3/b19-17+
InChIKeyNQHGYOKIXXKPRZ-HTXNQAPBSA-N
XLogP5.08
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone?
The IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone (CID 143968405) is 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone?
The canonical SMILES for 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone is [H]/N=C(/C(=O)c1cc(SC)c(SC)cc1C)C1=CC=CCC=C1.
What is the InChIKey of 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone?
The InChIKey is NQHGYOKIXXKPRZ-HTXNQAPBSA-N. The full InChI is InChI=1S/C18H19NOS2/c1-12-10-15(21-2)16(22-3)11-14(12)18(20)17(19)13-8-6-4-5-7-9-13/h4,6-11,19H,5H2,1-3H3/b19-17+.
What are the key properties of 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone?
2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone has a molecular weight of 329.49 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,6-trien-1-yl-2-imino-1-[2-methyl-4,5-bis(methylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 143968405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).