3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine

C20H20BrCl2N3S — CID 14156808

IUPAC3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine
SMILESClc1ccc(C(Cn2ccnc2)NCCCSc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C20H20BrCl2N3S/c21-15-2-5-17(6-3-15)27-11-1-8-25-20(13-26-10-9-24-14-26)18-7-4-16(22)12-19(18)23/h2-7,9-10,12,14,20,25H,1,8,11,13H2
InChIKeyXJBZSEIPNPBZTM-UHFFFAOYSA-N
MW485.28 g/mol
LogP6.47
Rot. Bonds9

About 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine

3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine (PubChem CID 14156808) has the molecular formula C20H20BrCl2N3S and a molecular weight of 485.28 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine
PubChem CID14156808
Molecular FormulaC20H20BrCl2N3S
Molecular Weight485.28 g/mol
Exact Mass482.99
IUPAC Name3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine
SMILESClc1ccc(C(Cn2ccnc2)NCCCSc2ccc(Br)cc2)c(Cl)c1
InChIInChI=1S/C20H20BrCl2N3S/c21-15-2-5-17(6-3-15)27-11-1-8-25-20(13-26-10-9-24-14-26)18-7-4-16(22)12-19(18)23/h2-7,9-10,12,14,20,25H,1,8,11,13H2
InChIKeyXJBZSEIPNPBZTM-UHFFFAOYSA-N
XLogP6.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.28
LogP ≤ 56.47
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

1-[2-[(4-bromophenyl)sulfanylmethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 3054908
(1R)-1-(2,4-dichlorophenyl)-2-imidazol-1-ylethanol
CID 853401
1-[2-(2,4-dichlorophenyl)-2-propylsulfanylethyl]imidazole
CID 21402411
1-[2-(2,4-dichlorophenyl)-2-[2-(2,4,5-trichlorophenyl)sulfanylethoxy]ethyl]imidazole
CID 154207042
1-[2-[2-(4-bromophenoxy)ethoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole;nitric acid
CID 24838966
1-[2-(2,4-dichlorophenyl)-2-prop-2-ynylsulfanylethyl]imidazole
CID 21402168
1-[3-(2-bromophenyl)-2-(2,4-dichlorophenyl)propyl]imidazole
CID 21499632
1-[5-(4-chlorophenoxy)-2-(2,4-dichlorophenyl)pentyl]imidazole
CID 3006879
1-[2,3-bis[(2,4-dichlorophenyl)sulfanyl]propyl]imidazole
CID 21423702
1-[2-[3-(4-chlorophenoxy)propoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 3054320
1-[2-(2,4-dichlorophenyl)-2-pent-4-enoxyethyl]imidazole
CID 3009148
1-[3-(4-chlorophenyl)sulfanyl-2-(3,4-dichlorophenyl)sulfanylpropyl]imidazole
CID 54282523

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine (CID 14156808) is 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine is Clc1ccc(C(Cn2ccnc2)NCCCSc2ccc(Br)cc2)c(Cl)c1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine?
The InChIKey is XJBZSEIPNPBZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrCl2N3S/c21-15-2-5-17(6-3-15)27-11-1-8-25-20(13-26-10-9-24-14-26)18-7-4-16(22)12-19(18)23/h2-7,9-10,12,14,20,25H,1,8,11,13H2.
What are the key properties of 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine?
3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine has a molecular weight of 485.28 g/mol, XLogP of 6.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-N-[1-(2,4-dichlorophenyl)-2-imidazol-1-ylethyl]propan-1-amine is sourced from PubChem (CID 14156808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).