4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine

C16H10BrFN4S — CID 5328412

IUPAC4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine
SMILESNc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1F
InChIInChI=1S/C16H10BrFN4S/c17-8-2-1-3-9(4-8)22-16-15-14(20-7-21-16)10-5-11(18)12(19)6-13(10)23-15/h1-7H,19H2,(H,20,21,22)
InChIKeyGYZDLQGLTSJPMG-UHFFFAOYSA-N
MW389.25 g/mol
LogP5.07
Rot. Bonds2

About 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine

4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine (PubChem CID 5328412) has the molecular formula C16H10BrFN4S and a molecular weight of 389.25 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine
PubChem CID5328412
Molecular FormulaC16H10BrFN4S
Molecular Weight389.25 g/mol
Exact Mass387.98
IUPAC Name4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine
SMILESNc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1F
InChIInChI=1S/C16H10BrFN4S/c17-8-2-1-3-9(4-8)22-16-15-14(20-7-21-16)10-5-11(18)12(19)6-13(10)23-15/h1-7H,19H2,(H,20,21,22)
InChIKeyGYZDLQGLTSJPMG-UHFFFAOYSA-N
XLogP5.07
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.25
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine (CID 5328412) is 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine is Nc1cc2sc3c(Nc4cccc(Br)c4)ncnc3c2cc1F.
What is the InChIKey of 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine?
The InChIKey is GYZDLQGLTSJPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrFN4S/c17-8-2-1-3-9(4-8)22-16-15-14(20-7-21-16)10-5-11(18)12(19)6-13(10)23-15/h1-7H,19H2,(H,20,21,22).
What are the key properties of 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine?
4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine has a molecular weight of 389.25 g/mol, XLogP of 5.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromophenyl)-8-fluoro-[1]benzothiolo[3,2-d]pyrimidine-4,7-diamine is sourced from PubChem (CID 5328412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).