4-phenyl-1,3-thiazol-3-ium-2-amine bromide

C9H9BrN2S — CID 43834339

IUPAC4-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESNc1[nH+]c(-c2ccccc2)cs1.[Br-]
InChIInChI=1S/C9H8N2S.BrH/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;/h1-6H,(H2,10,11);1H
InChIKeyBRVIFECEZRXQTD-UHFFFAOYSA-N
MW257.16 g/mol
LogP-1.18
Rot. Bonds1

About 4-phenyl-1,3-thiazol-3-ium-2-amine bromide

4-phenyl-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 43834339) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 4-phenyl-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name4-phenyl-1,3-thiazol-3-ium-2-amine bromide
PubChem CID43834339
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name4-phenyl-1,3-thiazol-3-ium-2-amine bromide
SMILESNc1[nH+]c(-c2ccccc2)cs1.[Br-]
InChIInChI=1S/C9H8N2S.BrH/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;/h1-6H,(H2,10,11);1H
InChIKeyBRVIFECEZRXQTD-UHFFFAOYSA-N
XLogP-1.18
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 4-phenyl-1,3-thiazol-3-ium-2-amine bromide (CID 43834339) is 4-phenyl-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 4-phenyl-1,3-thiazol-3-ium-2-amine bromide is Nc1[nH+]c(-c2ccccc2)cs1.[Br-].
What is the InChIKey of 4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is BRVIFECEZRXQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2S.BrH/c10-9-11-8(6-12-9)7-4-2-1-3-5-7;/h1-6H,(H2,10,11);1H.
What are the key properties of 4-phenyl-1,3-thiazol-3-ium-2-amine bromide?
4-phenyl-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 257.16 g/mol, XLogP of -1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 43834339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).