N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H9BrN4O2S — CID 5328418

IUPACN-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12
InChIInChI=1S/C16H9BrN4O2S/c17-9-3-1-4-10(7-9)20-16-15-13(18-8-19-16)11-5-2-6-12(21(22)23)14(11)24-15/h1-8H,(H,18,19,20)
InChIKeyCHSSRCXGDCYIHR-UHFFFAOYSA-N
MW401.25 g/mol
LogP5.26
Rot. Bonds3

About N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine

N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328418) has the molecular formula C16H9BrN4O2S and a molecular weight of 401.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328418
Molecular FormulaC16H9BrN4O2S
Molecular Weight401.25 g/mol
Exact Mass399.96
IUPAC NameN-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12
InChIInChI=1S/C16H9BrN4O2S/c17-9-3-1-4-10(7-9)20-16-15-13(18-8-19-16)11-5-2-6-12(21(22)23)14(11)24-15/h1-8H,(H,18,19,20)
InChIKeyCHSSRCXGDCYIHR-UHFFFAOYSA-N
XLogP5.26
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.25
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328418) is N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is O=[N+]([O-])c1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12.
What is the InChIKey of N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is CHSSRCXGDCYIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrN4O2S/c17-9-3-1-4-10(7-9)20-16-15-13(18-8-19-16)11-5-2-6-12(21(22)23)14(11)24-15/h1-8H,(H,18,19,20).
What are the key properties of N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 401.25 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-nitro-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).