N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine

C19H18BrClFN3S — CID 145165864

IUPACN-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine
SMILESCC(C)N(C)Sc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
InChIInChI=1S/C19H18BrClFN3S/c1-11(2)25(3)26-18-9-13(5-7-15(18)21)19-23-10-17(24-19)12-4-6-14(20)16(22)8-12/h4-11H,1-3H3,(H,23,24)
InChIKeyAHQZLQUQQGWVBG-UHFFFAOYSA-N
MW454.80 g/mol
LogP6.65
Rot. Bonds5

About N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine

N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine (PubChem CID 145165864) has the molecular formula C19H18BrClFN3S and a molecular weight of 454.80 g/mol. Its IUPAC name is N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine
PubChem CID145165864
Molecular FormulaC19H18BrClFN3S
Molecular Weight454.80 g/mol
Exact Mass453.01
IUPAC NameN-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine
SMILESCC(C)N(C)Sc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
InChIInChI=1S/C19H18BrClFN3S/c1-11(2)25(3)26-18-9-13(5-7-15(18)21)19-23-10-17(24-19)12-4-6-14(20)16(22)8-12/h4-11H,1-3H3,(H,23,24)
InChIKeyAHQZLQUQQGWVBG-UHFFFAOYSA-N
XLogP6.65
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine?
The IUPAC name of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine (CID 145165864) is N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine.
What is the SMILES notation for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine?
The canonical SMILES for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine is CC(C)N(C)Sc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl.
What is the InChIKey of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine?
The InChIKey is AHQZLQUQQGWVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrClFN3S/c1-11(2)25(3)26-18-9-13(5-7-15(18)21)19-23-10-17(24-19)12-4-6-14(20)16(22)8-12/h4-11H,1-3H3,(H,23,24).
What are the key properties of N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine?
N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine has a molecular weight of 454.80 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]sulfanyl-N-methylpropan-2-amine is sourced from PubChem (CID 145165864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).