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

C13H17BrN2S — CID 79246393

IUPAC(4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1ccc(NC2=N[C@@H](C(C)C)CS2)cc1Br
InChIInChI=1S/C13H17BrN2S/c1-8(2)12-7-17-13(16-12)15-10-5-4-9(3)11(14)6-10/h4-6,8,12H,7H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyHLGILKFDAWWYNE-GFCCVEGCSA-N
MW313.26 g/mol
LogP4.30
Rot. Bonds2

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

(4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 79246393) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID79246393
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name(4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1ccc(NC2=N[C@@H](C(C)C)CS2)cc1Br
InChIInChI=1S/C13H17BrN2S/c1-8(2)12-7-17-13(16-12)15-10-5-4-9(3)11(14)6-10/h4-6,8,12H,7H2,1-3H3,(H,15,16)/t12-/m1/s1
InChIKeyHLGILKFDAWWYNE-GFCCVEGCSA-N
XLogP4.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-N-(4-bromo-3-methoxyphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 82859403
N-(3,5-dimethylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107857701
N-(5-bromo-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114009788
N-(2,3-dihydro-1H-inden-5-yl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114009766
(4S)-4-propan-2-yl-N-(3-propan-2-ylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 79246375
(4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114985894
N-(2-bromo-5-chloro-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107858130
(4S)-4-propan-2-yl-N-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 79246569
(4S)-N-(4-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246372
4-[[(4S)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl]amino]benzamide
CID 79245948
(4S)-N-(2,3-dimethylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246681
N-[3-(1,3-dioxolan-2-yl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107858209

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (CID 79246393) is (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is Cc1ccc(NC2=N[C@@H](C(C)C)CS2)cc1Br.
What is the InChIKey of (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is HLGILKFDAWWYNE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-8(2)12-7-17-13(16-12)15-10-5-4-9(3)11(14)6-10/h4-6,8,12H,7H2,1-3H3,(H,15,16)/t12-/m1/s1.
What are the key properties of (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
(4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 313.26 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 79246393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).