3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione

C17H23NS2 — CID 56641261

IUPAC3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(-c2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C17H23NS2/c1-10(2)14-8-7-9-15(11(3)4)16(14)18-12(5)13(6)20-17(18)19/h7-11H,1-6H3
InChIKeyDLKAUPKCLGTZCW-UHFFFAOYSA-N
MW305.51 g/mol
LogP6.13
Rot. Bonds3

About 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione

3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione (PubChem CID 56641261) has the molecular formula C17H23NS2 and a molecular weight of 305.51 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione
PubChem CID56641261
Molecular FormulaC17H23NS2
Molecular Weight305.51 g/mol
Exact Mass305.13
IUPAC Name3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(-c2c(C(C)C)cccc2C(C)C)c1C
InChIInChI=1S/C17H23NS2/c1-10(2)14-8-7-9-15(11(3)4)16(14)18-12(5)13(6)20-17(18)19/h7-11H,1-6H3
InChIKeyDLKAUPKCLGTZCW-UHFFFAOYSA-N
XLogP6.13
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.13
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-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione (CID 56641261) is 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione is Cc1sc(=S)n(-c2c(C(C)C)cccc2C(C)C)c1C.
What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The InChIKey is DLKAUPKCLGTZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NS2/c1-10(2)14-8-7-9-15(11(3)4)16(14)18-12(5)13(6)20-17(18)19/h7-11H,1-6H3.
What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione has a molecular weight of 305.51 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-di(propan-2-yl)phenyl]-4,5-dimethyl-1,3-thiazole-2-thione is sourced from PubChem (CID 56641261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).