N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine

C13H12BrClN2S — CID 83230978

IUPACN-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine
SMILESClc1ccc(C(NC2CC2)c2nccs2)cc1Br
InChIInChI=1S/C13H12BrClN2S/c14-10-7-8(1-4-11(10)15)12(17-9-2-3-9)13-16-5-6-18-13/h1,4-7,9,12,17H,2-3H2
InChIKeyITWCFCDAIHZIEC-UHFFFAOYSA-N
MW343.68 g/mol
LogP4.40
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine

N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine (PubChem CID 83230978) has the molecular formula C13H12BrClN2S and a molecular weight of 343.68 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine
PubChem CID83230978
Molecular FormulaC13H12BrClN2S
Molecular Weight343.68 g/mol
Exact Mass341.96
IUPAC NameN-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine
SMILESClc1ccc(C(NC2CC2)c2nccs2)cc1Br
InChIInChI=1S/C13H12BrClN2S/c14-10-7-8(1-4-11(10)15)12(17-9-2-3-9)13-16-5-6-18-13/h1,4-7,9,12,17H,2-3H2
InChIKeyITWCFCDAIHZIEC-UHFFFAOYSA-N
XLogP4.40
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine 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-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine (CID 83230978) is N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine is Clc1ccc(C(NC2CC2)c2nccs2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine?
The InChIKey is ITWCFCDAIHZIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2S/c14-10-7-8(1-4-11(10)15)12(17-9-2-3-9)13-16-5-6-18-13/h1,4-7,9,12,17H,2-3H2.
What are the key properties of N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine?
N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine has a molecular weight of 343.68 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 83230978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).