N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine

C13H17BrN2OS — CID 114211112

IUPACN-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCOCCC1CSC(Nc2cccc(Br)c2C)=N1
InChIInChI=1S/C13H17BrN2OS/c1-9-11(14)4-3-5-12(9)16-13-15-10(8-18-13)6-7-17-2/h3-5,10H,6-8H2,1-2H3,(H,15,16)
InChIKeyOWCFDQVNXHCOHQ-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.68
Rot. Bonds4

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

N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 114211112) has the molecular formula C13H17BrN2OS and a molecular weight of 329.26 g/mol. Its IUPAC name is N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID114211112
Molecular FormulaC13H17BrN2OS
Molecular Weight329.26 g/mol
Exact Mass328.02
IUPAC NameN-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCOCCC1CSC(Nc2cccc(Br)c2C)=N1
InChIInChI=1S/C13H17BrN2OS/c1-9-11(14)4-3-5-12(9)16-13-15-10(8-18-13)6-7-17-2/h3-5,10H,6-8H2,1-2H3,(H,15,16)
InChIKeyOWCFDQVNXHCOHQ-UHFFFAOYSA-N
XLogP3.68
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 114211112) is N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine is COCCC1CSC(Nc2cccc(Br)c2C)=N1.
What is the InChIKey of N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is OWCFDQVNXHCOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS/c1-9-11(14)4-3-5-12(9)16-13-15-10(8-18-13)6-7-17-2/h3-5,10H,6-8H2,1-2H3,(H,15,16).
What are the key properties of N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine?
N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 329.26 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methylphenyl)-4-(2-methoxyethyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 114211112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).