4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide

C14H18BrClN2S — CID 139071894

IUPAC4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide
SMILESCC(C)(C)c1[nH+]c(N)sc1Cc1ccccc1Cl.[Br-]
InChIInChI=1S/C14H17ClN2S.BrH/c1-14(2,3)12-11(18-13(16)17-12)8-9-6-4-5-7-10(9)15;/h4-7H,8H2,1-3H3,(H2,16,17);1H
InChIKeyVTEJQPSMODRVIL-UHFFFAOYSA-N
MW361.74 g/mol
LogP0.69
Rot. Bonds2

About 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide

4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide (PubChem CID 139071894) has the molecular formula C14H18BrClN2S and a molecular weight of 361.74 g/mol. Its IUPAC name is 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide.

Molecular Properties

Compound Name4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide
PubChem CID139071894
Molecular FormulaC14H18BrClN2S
Molecular Weight361.74 g/mol
Exact Mass360.01
IUPAC Name4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide
SMILESCC(C)(C)c1[nH+]c(N)sc1Cc1ccccc1Cl.[Br-]
InChIInChI=1S/C14H17ClN2S.BrH/c1-14(2,3)12-11(18-13(16)17-12)8-9-6-4-5-7-10(9)15;/h4-7H,8H2,1-3H3,(H2,16,17);1H
InChIKeyVTEJQPSMODRVIL-UHFFFAOYSA-N
XLogP0.69
TPSA40.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide?
The IUPAC name of 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide (CID 139071894) is 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide.
What is the SMILES notation for 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide?
The canonical SMILES for 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide is CC(C)(C)c1[nH+]c(N)sc1Cc1ccccc1Cl.[Br-].
What is the InChIKey of 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide?
The InChIKey is VTEJQPSMODRVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S.BrH/c1-14(2,3)12-11(18-13(16)17-12)8-9-6-4-5-7-10(9)15;/h4-7H,8H2,1-3H3,(H2,16,17);1H.
What are the key properties of 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide?
4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide has a molecular weight of 361.74 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-[(2-chlorophenyl)methyl]-1,3-thiazol-3-ium-2-amine bromide is sourced from PubChem (CID 139071894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).