2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide

C16H20BrNS2 — CID 12005555

IUPAC2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide
SMILESBr.CC1(C)CC(c2nc(-c3ccccc3)cs2)CCS1
InChIInChI=1S/C16H19NS2.BrH/c1-16(2)10-13(8-9-19-16)15-17-14(11-18-15)12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3;1H
InChIKeyABCZNHJFTUUJPA-UHFFFAOYSA-N
MW370.38 g/mol
LogP5.78
Rot. Bonds2

About 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide

2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide (PubChem CID 12005555) has the molecular formula C16H20BrNS2 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide.

Molecular Properties

Compound Name2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide
PubChem CID12005555
Molecular FormulaC16H20BrNS2
Molecular Weight370.38 g/mol
Exact Mass369.02
IUPAC Name2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide
SMILESBr.CC1(C)CC(c2nc(-c3ccccc3)cs2)CCS1
InChIInChI=1S/C16H19NS2.BrH/c1-16(2)10-13(8-9-19-16)15-17-14(11-18-15)12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3;1H
InChIKeyABCZNHJFTUUJPA-UHFFFAOYSA-N
XLogP5.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.38
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide?
The IUPAC name of 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide (CID 12005555) is 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide.
What is the SMILES notation for 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide?
The canonical SMILES for 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide is Br.CC1(C)CC(c2nc(-c3ccccc3)cs2)CCS1.
What is the InChIKey of 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide?
The InChIKey is ABCZNHJFTUUJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS2.BrH/c1-16(2)10-13(8-9-19-16)15-17-14(11-18-15)12-6-4-3-5-7-12;/h3-7,11,13H,8-10H2,1-2H3;1H.
What are the key properties of 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide?
2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide has a molecular weight of 370.38 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylthian-4-yl)-4-phenyl-1,3-thiazole;hydrobromide is sourced from PubChem (CID 12005555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).