4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine

C16H11BrN4S — CID 5328419

IUPAC4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine
SMILESNc1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12
InChIInChI=1S/C16H11BrN4S/c17-9-3-1-4-10(7-9)21-16-15-13(19-8-20-16)11-5-2-6-12(18)14(11)22-15/h1-8H,18H2,(H,19,20,21)
InChIKeyNPDZHTFXBRQGLG-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.93
Rot. Bonds2

About 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine

4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine (PubChem CID 5328419) has the molecular formula C16H11BrN4S and a molecular weight of 371.26 g/mol. Its IUPAC name is 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine
PubChem CID5328419
Molecular FormulaC16H11BrN4S
Molecular Weight371.26 g/mol
Exact Mass369.99
IUPAC Name4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine
SMILESNc1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12
InChIInChI=1S/C16H11BrN4S/c17-9-3-1-4-10(7-9)21-16-15-13(19-8-20-16)11-5-2-6-12(18)14(11)22-15/h1-8H,18H2,(H,19,20,21)
InChIKeyNPDZHTFXBRQGLG-UHFFFAOYSA-N
XLogP4.93
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.93
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)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine (CID 5328419) is 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine is Nc1cccc2c1sc1c(Nc3cccc(Br)c3)ncnc12.
What is the InChIKey of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine?
The InChIKey is NPDZHTFXBRQGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S/c17-9-3-1-4-10(7-9)21-16-15-13(19-8-20-16)11-5-2-6-12(18)14(11)22-15/h1-8H,18H2,(H,19,20,21).
What are the key properties of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine?
4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine has a molecular weight of 371.26 g/mol, XLogP of 4.93, 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)-[1]benzothiolo[3,2-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 5328419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).