4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione

C14H11NS2 — CID 116966066

IUPAC4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione
SMILESCc1ccc2cc(-c3csc(=S)[nH]3)ccc2c1
InChIInChI=1S/C14H11NS2/c1-9-2-3-11-7-12(5-4-10(11)6-9)13-8-17-14(16)15-13/h2-8H,1H3,(H,15,16)
InChIKeyXCZAEDXMXCIRNV-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.93
Rot. Bonds1

About 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione

4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione (PubChem CID 116966066) has the molecular formula C14H11NS2 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione
PubChem CID116966066
Molecular FormulaC14H11NS2
Molecular Weight257.38 g/mol
Exact Mass257.03
IUPAC Name4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione
SMILESCc1ccc2cc(-c3csc(=S)[nH]3)ccc2c1
InChIInChI=1S/C14H11NS2/c1-9-2-3-11-7-12(5-4-10(11)6-9)13-8-17-14(16)15-13/h2-8H,1H3,(H,15,16)
InChIKeyXCZAEDXMXCIRNV-UHFFFAOYSA-N
XLogP4.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.93
H-Bond Donors ≤ 51
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 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione?
The IUPAC name of 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione (CID 116966066) is 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione?
The canonical SMILES for 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione is Cc1ccc2cc(-c3csc(=S)[nH]3)ccc2c1.
What is the InChIKey of 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione?
The InChIKey is XCZAEDXMXCIRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NS2/c1-9-2-3-11-7-12(5-4-10(11)6-9)13-8-17-14(16)15-13/h2-8H,1H3,(H,15,16).
What are the key properties of 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione?
4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione has a molecular weight of 257.38 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methylnaphthalen-2-yl)-3H-1,3-thiazole-2-thione is sourced from PubChem (CID 116966066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).