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

C16H10BrN3S — CID 5328401

IUPACN-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESBrc1cccc(Nc2ncnc3c2sc2ccccc23)c1
InChIInChI=1S/C16H10BrN3S/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15/h1-9H,(H,18,19,20)
InChIKeyFNWRJIWVXKOMHC-UHFFFAOYSA-N
MW356.25 g/mol
LogP5.35
Rot. Bonds2

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

N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 5328401) has the molecular formula C16H10BrN3S and a molecular weight of 356.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID5328401
Molecular FormulaC16H10BrN3S
Molecular Weight356.25 g/mol
Exact Mass354.98
IUPAC NameN-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESBrc1cccc(Nc2ncnc3c2sc2ccccc23)c1
InChIInChI=1S/C16H10BrN3S/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15/h1-9H,(H,18,19,20)
InChIKeyFNWRJIWVXKOMHC-UHFFFAOYSA-N
XLogP5.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.25
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 5328401) is N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Brc1cccc(Nc2ncnc3c2sc2ccccc23)c1.
What is the InChIKey of N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is FNWRJIWVXKOMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3S/c17-10-4-3-5-11(8-10)20-16-15-14(18-9-19-16)12-6-1-2-7-13(12)21-15/h1-9H,(H,18,19,20).
What are the key properties of N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 356.25 g/mol, XLogP of 5.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 5328401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).