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

C13H16BrFN2S — CID 114985894

IUPAC(4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1cc(Br)c(F)cc1NC1=N[C@@H](C(C)C)CS1
InChIInChI=1S/C13H16BrFN2S/c1-7(2)12-6-18-13(17-12)16-11-5-10(15)9(14)4-8(11)3/h4-5,7,12H,6H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyOZYOQQARDPFNEC-GFCCVEGCSA-N
MW331.25 g/mol
LogP4.44
Rot. Bonds2

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

(4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 114985894) has the molecular formula C13H16BrFN2S and a molecular weight of 331.25 g/mol. Its IUPAC name is (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID114985894
Molecular FormulaC13H16BrFN2S
Molecular Weight331.25 g/mol
Exact Mass330.02
IUPAC Name(4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCc1cc(Br)c(F)cc1NC1=N[C@@H](C(C)C)CS1
InChIInChI=1S/C13H16BrFN2S/c1-7(2)12-6-18-13(17-12)16-11-5-10(15)9(14)4-8(11)3/h4-5,7,12H,6H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyOZYOQQARDPFNEC-GFCCVEGCSA-N
XLogP4.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-bromo-5-chloro-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107858130
N-(5-bromo-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114009788
(4S)-N-(4-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246372
(4S)-N-(2,5-dimethylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246370
(4S)-N-(2-bromo-5-chlorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 81275237
(4S)-N-(2-fluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79247207
N-(5-iodo-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114257714
(4S)-N-(3-bromo-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 79246393
4-propan-2-yl-N-(2,4,6-tribromophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 107857577
(4S)-N-(2,5-dichloro-4-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 114983249
N-(3,5-dimethylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
CID 107857701
3-fluoro-4-[(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)amino]benzonitrile
CID 107858075

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (CID 114985894) is (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is Cc1cc(Br)c(F)cc1NC1=N[C@@H](C(C)C)CS1.
What is the InChIKey of (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is OZYOQQARDPFNEC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrFN2S/c1-7(2)12-6-18-13(17-12)16-11-5-10(15)9(14)4-8(11)3/h4-5,7,12H,6H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
(4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 331.25 g/mol, XLogP of 4.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-bromo-5-fluoro-2-methylphenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 114985894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).