N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine

C13H17BrN2S2 — CID 114275717

IUPACN-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1csc(-c2sccc2Br)n1
InChIInChI=1S/C13H17BrN2S2/c1-9(2)7-15-5-3-10-8-18-13(16-10)12-11(14)4-6-17-12/h4,6,8-9,15H,3,5,7H2,1-2H3
InChIKeyDHEFPBIRTAULRD-UHFFFAOYSA-N
MW345.33 g/mol
LogP4.42
Rot. Bonds6

About N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine

N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine (PubChem CID 114275717) has the molecular formula C13H17BrN2S2 and a molecular weight of 345.33 g/mol. Its IUPAC name is N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine
PubChem CID114275717
Molecular FormulaC13H17BrN2S2
Molecular Weight345.33 g/mol
Exact Mass344.00
IUPAC NameN-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCc1csc(-c2sccc2Br)n1
InChIInChI=1S/C13H17BrN2S2/c1-9(2)7-15-5-3-10-8-18-13(16-10)12-11(14)4-6-17-12/h4,6,8-9,15H,3,5,7H2,1-2H3
InChIKeyDHEFPBIRTAULRD-UHFFFAOYSA-N
XLogP4.42
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 115381103
2-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 60760021
2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]-N-methyl-1-phenylethanamine
CID 115381091
N-[3-[5-(3-bromothiophen-2-yl)-1,3-oxazol-2-yl]propyl]-2-methylpropan-1-amine
CID 65184894
3-methyl-1-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butane-1,2-diamine
CID 83961285
3-(3-bromothiophen-2-yl)-N-(2-methylpropyl)butan-1-amine
CID 81019117
2-methyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 115573430
2,2-difluoro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 106045224
2-[2-(4-bromo-2-chlorophenyl)-1,3-thiazol-4-yl]-N-ethylethanamine
CID 114275704
[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]methanamine
CID 61282401
N-methyl-1-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]methanamine
CID 61280489
2-[2-(5-bromo-2-methylphenyl)-1,3-thiazol-4-yl]-N-methylethanamine
CID 116888139

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine (CID 114275717) is N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine is CC(C)CNCCc1csc(-c2sccc2Br)n1.
What is the InChIKey of N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine?
The InChIKey is DHEFPBIRTAULRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S2/c1-9(2)7-15-5-3-10-8-18-13(16-10)12-11(14)4-6-17-12/h4,6,8-9,15H,3,5,7H2,1-2H3.
What are the key properties of N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine?
N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine has a molecular weight of 345.33 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3-bromothiophen-2-yl)-1,3-thiazol-4-yl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114275717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).