N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine

C15H20BrN3S — CID 79399475

IUPACN'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine
SMILESCCN(CC)C(CNc1nc(Br)cs1)c1ccccc1
InChIInChI=1S/C15H20BrN3S/c1-3-19(4-2)13(12-8-6-5-7-9-12)10-17-15-18-14(16)11-20-15/h5-9,11,13H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyIZGGSHOAZPKVAD-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.40
Rot. Bonds7

About N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine

N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine (PubChem CID 79399475) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine
PubChem CID79399475
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC NameN'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine
SMILESCCN(CC)C(CNc1nc(Br)cs1)c1ccccc1
InChIInChI=1S/C15H20BrN3S/c1-3-19(4-2)13(12-8-6-5-7-9-12)10-17-15-18-14(16)11-20-15/h5-9,11,13H,3-4,10H2,1-2H3,(H,17,18)
InChIKeyIZGGSHOAZPKVAD-UHFFFAOYSA-N
XLogP4.40
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine (CID 79399475) is N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine is CCN(CC)C(CNc1nc(Br)cs1)c1ccccc1.
What is the InChIKey of N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine?
The InChIKey is IZGGSHOAZPKVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-3-19(4-2)13(12-8-6-5-7-9-12)10-17-15-18-14(16)11-20-15/h5-9,11,13H,3-4,10H2,1-2H3,(H,17,18).
What are the key properties of N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine?
N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine has a molecular weight of 354.32 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-1,3-thiazol-2-yl)-N,N-diethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 79399475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).