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

C16H11BrN4S — CID 5328409

IUPAC4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESNc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIInChI=1S/C16H11BrN4S/c17-9-2-1-3-11(6-9)21-16-15-14(19-8-20-16)12-7-10(18)4-5-13(12)22-15/h1-8H,18H2,(H,19,20,21)
InChIKeyMEIUULSQALVLOO-UHFFFAOYSA-N
MW371.26 g/mol
LogP4.93
Rot. Bonds2

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

4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (PubChem CID 5328409) 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-4,8-diamine.

Molecular Properties

Compound Name4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
PubChem CID5328409
Molecular FormulaC16H11BrN4S
Molecular Weight371.26 g/mol
Exact Mass369.99
IUPAC Name4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESNc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1
InChIInChI=1S/C16H11BrN4S/c17-9-2-1-3-11(6-9)21-16-15-14(19-8-20-16)12-7-10(18)4-5-13(12)22-15/h1-8H,18H2,(H,19,20,21)
InChIKeyMEIUULSQALVLOO-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-4,8-diamine?
The IUPAC name of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (CID 5328409) is 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is Nc1ccc2sc3c(Nc4cccc(Br)c4)ncnc3c2c1.
What is the InChIKey of 4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The InChIKey is MEIUULSQALVLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN4S/c17-9-2-1-3-11(6-9)21-16-15-14(19-8-20-16)12-7-10(18)4-5-13(12)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-4,8-diamine?
4-N-(3-bromophenyl)-[1]benzothiolo[3,2-d]pyrimidine-4,8-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-4,8-diamine is sourced from PubChem (CID 5328409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).