8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H10N4O2S — CID 5328402

IUPAC8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc2sc3c(Nc4ccccc4)ncnc3c2c1
InChIInChI=1S/C16H10N4O2S/c21-20(22)11-6-7-13-12(8-11)14-15(23-13)16(18-9-17-14)19-10-4-2-1-3-5-10/h1-9H,(H,17,18,19)
InChIKeyNOBQECCESYXWPW-UHFFFAOYSA-N
MW322.35 g/mol
LogP4.50
Rot. Bonds3

About 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328402) has the molecular formula C16H10N4O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328402
Molecular FormulaC16H10N4O2S
Molecular Weight322.35 g/mol
Exact Mass322.05
IUPAC Name8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc2sc3c(Nc4ccccc4)ncnc3c2c1
InChIInChI=1S/C16H10N4O2S/c21-20(22)11-6-7-13-12(8-11)14-15(23-13)16(18-9-17-14)19-10-4-2-1-3-5-10/h1-9H,(H,17,18,19)
InChIKeyNOBQECCESYXWPW-UHFFFAOYSA-N
XLogP4.50
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 54.50
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 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328402) is 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is O=[N+]([O-])c1ccc2sc3c(Nc4ccccc4)ncnc3c2c1.
What is the InChIKey of 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is NOBQECCESYXWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O2S/c21-20(22)11-6-7-13-12(8-11)14-15(23-13)16(18-9-17-14)19-10-4-2-1-3-5-10/h1-9H,(H,17,18,19).
What are the key properties of 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 322.35 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).