5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide

C25H31BrN2S — CID 2803063

IUPAC5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CCc1cc2c(cc1-c1cnc(Nc3ccccc3)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H30N2S.BrH/c1-6-17-14-20-21(25(4,5)13-12-24(20,2)3)15-19(17)22-16-26-23(28-22)27-18-10-8-7-9-11-18;/h7-11,14-16H,6,12-13H2,1-5H3,(H,26,27);1H
InChIKeyLNCCQAQREPDXHA-UHFFFAOYSA-N
MW471.51 g/mol
LogP8.04
Rot. Bonds4

About 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide

5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide (PubChem CID 2803063) has the molecular formula C25H31BrN2S and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide.

Molecular Properties

Compound Name5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
PubChem CID2803063
Molecular FormulaC25H31BrN2S
Molecular Weight471.51 g/mol
Exact Mass470.14
IUPAC Name5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide
SMILESBr.CCc1cc2c(cc1-c1cnc(Nc3ccccc3)s1)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H30N2S.BrH/c1-6-17-14-20-21(25(4,5)13-12-24(20,2)3)15-19(17)22-16-26-23(28-22)27-18-10-8-7-9-11-18;/h7-11,14-16H,6,12-13H2,1-5H3,(H,26,27);1H
InChIKeyLNCCQAQREPDXHA-UHFFFAOYSA-N
XLogP8.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide?
The IUPAC name of 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide (CID 2803063) is 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide.
What is the SMILES notation for 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide?
The canonical SMILES for 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide is Br.CCc1cc2c(cc1-c1cnc(Nc3ccccc3)s1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide?
The InChIKey is LNCCQAQREPDXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2S.BrH/c1-6-17-14-20-21(25(4,5)13-12-24(20,2)3)15-19(17)22-16-26-23(28-22)27-18-10-8-7-9-11-18;/h7-11,14-16H,6,12-13H2,1-5H3,(H,26,27);1H.
What are the key properties of 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide?
5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide has a molecular weight of 471.51 g/mol, XLogP of 8.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-1,3-thiazol-2-amine;hydrobromide is sourced from PubChem (CID 2803063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).