(4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

C13H17BrN2OS — CID 82859403

IUPAC(4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCOc1cc(NC2=N[C@@H](C(C)C)CS2)ccc1Br
InChIInChI=1S/C13H17BrN2OS/c1-8(2)11-7-18-13(16-11)15-9-4-5-10(14)12(6-9)17-3/h4-6,8,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyPLNKLVZUSVBXTN-LLVKDONJSA-N
MW329.26 g/mol
LogP4.00
Rot. Bonds3

About (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

(4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 82859403) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID82859403
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC Name(4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCOc1cc(NC2=N[C@@H](C(C)C)CS2)ccc1Br
InChIInChI=1S/C13H17BrN2OS/c1-8(2)11-7-18-13(16-11)15-9-4-5-10(14)12(6-9)17-3/h4-6,8,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1
InChIKeyPLNKLVZUSVBXTN-LLVKDONJSA-N
XLogP4.00
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine with MolForge

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Related Compounds

4-propan-2-yl-N-(2,4,6-tribromophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107857577
N-(2,3-dihydro-1H-inden-5-yl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114009766
(4S)-N-(2-bromo-5-chlorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 81275237
(4S)-4-propan-2-yl-N-(3-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 79246375
(4S)-N-(4-ethoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79247001
2-fluoro-5-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107857905
N-(3-ethoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107857841
(4S)-4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 79246569
N-(5-bromo-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114009788
4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]benzamide
CID 79245948
N-[3-(1,3-dioxolan-2-yl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107858209
N-(2-bromo-5-chloro-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107858130

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (CID 82859403) is (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is COc1cc(NC2=N[C@@H](C(C)C)CS2)ccc1Br.
What is the InChIKey of (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is PLNKLVZUSVBXTN-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-8(2)11-7-18-13(16-11)15-9-4-5-10(14)12(6-9)17-3/h4-6,8,11H,7H2,1-3H3,(H,15,16)/t11-/m1/s1.
What are the key properties of (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
(4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 329.26 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 82859403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).