N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine

C15H20BrN3S — CID 82976192

IUPACN-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1Sc1nccn1C
InChIInChI=1S/C15H20BrN3S/c1-4-7-17-11(2)13-10-12(16)5-6-14(13)20-15-18-8-9-19(15)3/h5-6,8-11,17H,4,7H2,1-3H3
InChIKeyFYHKTEWYXAWCCG-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.39
Rot. Bonds6

About N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine

N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine (PubChem CID 82976192) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
PubChem CID82976192
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC NameN-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1Sc1nccn1C
InChIInChI=1S/C15H20BrN3S/c1-4-7-17-11(2)13-10-12(16)5-6-14(13)20-15-18-8-9-19(15)3/h5-6,8-11,17H,4,7H2,1-3H3
InChIKeyFYHKTEWYXAWCCG-UHFFFAOYSA-N
XLogP4.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603323
N-[1-[5-bromo-2-(3-methylbutan-2-ylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750763
N-[1-[5-bromo-2-(3-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82956925
N-[[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
CID 114062031
N-[1-[4-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 104603352
3-[4-bromo-2-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 82970081
N-[1-[4-bromo-2-(1-methyltetrazol-5-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 82975688
N-[1-(5-bromo-2-imidazol-1-ylphenyl)ethyl]propan-1-amine
CID 82968272
1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969989
N-[[4-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806437
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
4-bromo-N-ethyl-N-methyl-2-[1-(propylamino)ethyl]aniline
CID 82971405

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine (CID 82976192) is N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1Sc1nccn1C.
What is the InChIKey of N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine?
The InChIKey is FYHKTEWYXAWCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-4-7-17-11(2)13-10-12(16)5-6-14(13)20-15-18-8-9-19(15)3/h5-6,8-11,17H,4,7H2,1-3H3.
What are the key properties of N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine has a molecular weight of 354.32 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(1-methylimidazol-2-yl)sulfanylphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 82976192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).