N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine

C13H16BrClN2S — CID 81274735

IUPACN-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)CC1CSC(Nc2ccc(Cl)cc2Br)=N1
InChIInChI=1S/C13H16BrClN2S/c1-8(2)5-10-7-18-13(16-10)17-12-4-3-9(15)6-11(12)14/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17)
InChIKeyMQLCZQXANFGCPM-UHFFFAOYSA-N
MW347.71 g/mol
LogP5.03
Rot. Bonds3

About N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine

N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 81274735) has the molecular formula C13H16BrClN2S and a molecular weight of 347.71 g/mol. Its IUPAC name is N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID81274735
Molecular FormulaC13H16BrClN2S
Molecular Weight347.71 g/mol
Exact Mass345.99
IUPAC NameN-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)CC1CSC(Nc2ccc(Cl)cc2Br)=N1
InChIInChI=1S/C13H16BrClN2S/c1-8(2)5-10-7-18-13(16-10)17-12-4-3-9(15)6-11(12)14/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17)
InChIKeyMQLCZQXANFGCPM-UHFFFAOYSA-N
XLogP5.03
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.71
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine (CID 81274735) is N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine is CC(C)CC1CSC(Nc2ccc(Cl)cc2Br)=N1.
What is the InChIKey of N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is MQLCZQXANFGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2S/c1-8(2)5-10-7-18-13(16-10)17-12-4-3-9(15)6-11(12)14/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17).
What are the key properties of N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine?
N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 347.71 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-chlorophenyl)-4-(2-methylpropyl)-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 81274735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).