2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline

C15H13Br4N3O2S — CID 11308055

IUPAC2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline
SMILESCCCSc1c(Br)cc(Br)c(N)c1-c1c(N)c(Br)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H13Br4N3O2S/c1-2-3-25-15-9(19)5-7(17)13(21)11(15)10-12(20)6(16)4-8(18)14(10)22(23)24/h4-5H,2-3,20-21H2,1H3
InChIKeyFTXFSPMCHGINGY-UHFFFAOYSA-N
MW618.97 g/mol
LogP6.98
Rot. Bonds5

About 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline

2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline (PubChem CID 11308055) has the molecular formula C15H13Br4N3O2S and a molecular weight of 618.97 g/mol. Its IUPAC name is 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline.

Molecular Properties

Compound Name2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline
PubChem CID11308055
Molecular FormulaC15H13Br4N3O2S
Molecular Weight618.97 g/mol
Exact Mass614.75
IUPAC Name2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline
SMILESCCCSc1c(Br)cc(Br)c(N)c1-c1c(N)c(Br)cc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C15H13Br4N3O2S/c1-2-3-25-15-9(19)5-7(17)13(21)11(15)10-12(20)6(16)4-8(18)14(10)22(23)24/h4-5H,2-3,20-21H2,1H3
InChIKeyFTXFSPMCHGINGY-UHFFFAOYSA-N
XLogP6.98
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.97
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline?
The IUPAC name of 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline (CID 11308055) is 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline.
What is the SMILES notation for 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline?
The canonical SMILES for 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline is CCCSc1c(Br)cc(Br)c(N)c1-c1c(N)c(Br)cc(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline?
The InChIKey is FTXFSPMCHGINGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br4N3O2S/c1-2-3-25-15-9(19)5-7(17)13(21)11(15)10-12(20)6(16)4-8(18)14(10)22(23)24/h4-5H,2-3,20-21H2,1H3.
What are the key properties of 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline?
2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline has a molecular weight of 618.97 g/mol, XLogP of 6.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3,5-dibromo-6-propylsulfanylphenyl)-4,6-dibromo-3-nitroaniline is sourced from PubChem (CID 11308055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).