3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione

C15H13NOS2 — CID 15074686

IUPAC3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione
SMILESCOc1ccc(N2C(=S)SC3C=CC=CC=C32)cc1
InChIInChI=1S/C15H13NOS2/c1-17-12-9-7-11(8-10-12)16-13-5-3-2-4-6-14(13)19-15(16)18/h2-10,14H,1H3
InChIKeyUYIKYLNJGOGIEW-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.91
Rot. Bonds2

About 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione

3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione (PubChem CID 15074686) has the molecular formula C15H13NOS2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione
PubChem CID15074686
Molecular FormulaC15H13NOS2
Molecular Weight287.41 g/mol
Exact Mass287.04
IUPAC Name3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione
SMILESCOc1ccc(N2C(=S)SC3C=CC=CC=C32)cc1
InChIInChI=1S/C15H13NOS2/c1-17-12-9-7-11(8-10-12)16-13-5-3-2-4-6-14(13)19-15(16)18/h2-10,14H,1H3
InChIKeyUYIKYLNJGOGIEW-UHFFFAOYSA-N
XLogP3.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione?
The IUPAC name of 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione (CID 15074686) is 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione.
What is the SMILES notation for 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione?
The canonical SMILES for 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione is COc1ccc(N2C(=S)SC3C=CC=CC=C32)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione?
The InChIKey is UYIKYLNJGOGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS2/c1-17-12-9-7-11(8-10-12)16-13-5-3-2-4-6-14(13)19-15(16)18/h2-10,14H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione?
3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione has a molecular weight of 287.41 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione is sourced from PubChem (CID 15074686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).