N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine

C15H20BrN3S — CID 66161600

IUPACN-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1cccc(Br)c1)c1nccn1C
InChIInChI=1S/C15H20BrN3S/c1-3-7-17-14(15-18-8-9-19(15)2)11-20-13-6-4-5-12(16)10-13/h4-6,8-10,14,17H,3,7,11H2,1-2H3
InChIKeyIGLAECNGWCNMIF-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.02
Rot. Bonds7

About N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine

N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine (PubChem CID 66161600) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
PubChem CID66161600
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC NameN-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(CSc1cccc(Br)c1)c1nccn1C
InChIInChI=1S/C15H20BrN3S/c1-3-7-17-14(15-18-8-9-19(15)2)11-20-13-6-4-5-12(16)10-13/h4-6,8-10,14,17H,3,7,11H2,1-2H3
InChIKeyIGLAECNGWCNMIF-UHFFFAOYSA-N
XLogP4.02
TPSA29.85 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 ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-methylimidazol-2-yl)-2-(4-methylphenyl)sulfanylethyl]propan-1-amine
CID 66066993
2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethanamine
CID 66161180
N-[1-(1-methylimidazol-2-yl)-2-methylsulfanylethyl]propan-1-amine
CID 63976870
N-[2-ethylsulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 65127541
N-[2-(3-bromophenyl)sulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 66160810
N-[2-(4-bromophenyl)-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 63977288
N-[2-(5-bromo-3-pyridinyl)-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 104803654
3-methyl-1-(1-methylimidazol-2-yl)-N-propylbutan-1-amine
CID 63974740
N-[2-cyclohexylsulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 65144641
[2-(3-bromophenyl)sulfanyl-1-(2-ethylpyrazol-3-yl)ethyl]hydrazine
CID 105238409
2-(3-bromophenyl)sulfanyl-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 66161400
1-(3-bromophenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-N-propylpropan-2-amine
CID 66161206

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine (CID 66161600) is N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine is CCCNC(CSc1cccc(Br)c1)c1nccn1C.
What is the InChIKey of N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine?
The InChIKey is IGLAECNGWCNMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-3-7-17-14(15-18-8-9-19(15)2)11-20-13-6-4-5-12(16)10-13/h4-6,8-10,14,17H,3,7,11H2,1-2H3.
What are the key properties of N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine has a molecular weight of 354.32 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)sulfanyl-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 66161600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).