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

C15H13NS2 — CID 15074687

IUPAC3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione
SMILESCc1ccc(N2C(=S)SC3C=CC=CC=C32)cc1
InChIInChI=1S/C15H13NS2/c1-11-7-9-12(10-8-11)16-13-5-3-2-4-6-14(13)18-15(16)17/h2-10,14H,1H3
InChIKeyQZMSUFRDGDMRDB-UHFFFAOYSA-N
MW271.41 g/mol
LogP4.21
Rot. Bonds1

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

3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione (PubChem CID 15074687) has the molecular formula C15H13NS2 and a molecular weight of 271.41 g/mol. Its IUPAC name is 3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione.

Molecular Properties

Compound Name3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione
PubChem CID15074687
Molecular FormulaC15H13NS2
Molecular Weight271.41 g/mol
Exact Mass271.05
IUPAC Name3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione
SMILESCc1ccc(N2C(=S)SC3C=CC=CC=C32)cc1
InChIInChI=1S/C15H13NS2/c1-11-7-9-12(10-8-11)16-13-5-3-2-4-6-14(13)18-15(16)17/h2-10,14H,1H3
InChIKeyQZMSUFRDGDMRDB-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione?
The IUPAC name of 3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione (CID 15074687) is 3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione.
What is the SMILES notation for 3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione?
The canonical SMILES for 3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione is Cc1ccc(N2C(=S)SC3C=CC=CC=C32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione?
The InChIKey is QZMSUFRDGDMRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NS2/c1-11-7-9-12(10-8-11)16-13-5-3-2-4-6-14(13)18-15(16)17/h2-10,14H,1H3.
What are the key properties of 3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione?
3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione has a molecular weight of 271.41 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-8aH-cyclohepta[d][1,3]thiazole-2-thione is sourced from PubChem (CID 15074687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).