N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine

C13H15BrN2S2 — CID 63814516

IUPACN-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1nccs1
InChIInChI=1S/C13H15BrN2S2/c1-2-5-15-9-10-3-4-11(14)8-12(10)18-13-16-6-7-17-13/h3-4,6-8,15H,2,5,9H2,1H3
InChIKeyCYKYRPDPWMUWNO-UHFFFAOYSA-N
MW343.32 g/mol
LogP4.56
Rot. Bonds6

About N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine

N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 63814516) has the molecular formula C13H15BrN2S2 and a molecular weight of 343.32 g/mol. Its IUPAC name is N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID63814516
Molecular FormulaC13H15BrN2S2
Molecular Weight343.32 g/mol
Exact Mass341.99
IUPAC NameN-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Br)cc1Sc1nccs1
InChIInChI=1S/C13H15BrN2S2/c1-2-5-15-9-10-3-4-11(14)8-12(10)18-13-16-6-7-17-13/h3-4,6-8,15H,2,5,9H2,1H3
InChIKeyCYKYRPDPWMUWNO-UHFFFAOYSA-N
XLogP4.56
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-bromo-2-(2-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63809583
N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 55239074
N-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[(4-bromo-2-tert-butylsulfanylphenyl)methyl]propan-1-amine
CID 55240174
N-[[4-bromo-2-[(4,6-dimethyl-2-pyridinyl)sulfanyl]phenyl]methyl]propan-1-amine
CID 102926129
N-[[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807464
1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969989
N-[(4-bromo-2-butylsulfanylphenyl)methyl]propan-1-amine
CID 63808012
2-[5-bromo-2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807694
N-[[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]methyl]-2-methoxyethanamine
CID 63806351
N-[[4-bromo-2-(1-cyclopropyltetrazol-5-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63804436
N-[[5-chloro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 114864733

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine (CID 63814516) is N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Br)cc1Sc1nccs1.
What is the InChIKey of N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is CYKYRPDPWMUWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S2/c1-2-5-15-9-10-3-4-11(14)8-12(10)18-13-16-6-7-17-13/h3-4,6-8,15H,2,5,9H2,1H3.
What are the key properties of N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 343.32 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63814516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).