4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

C16H12N4S — CID 5328406

IUPAC4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESNc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1
InChIInChI=1S/C16H12N4S/c17-10-6-7-13-12(8-10)14-15(21-13)16(19-9-18-14)20-11-4-2-1-3-5-11/h1-9H,17H2,(H,18,19,20)
InChIKeyZRSXJSKLDBKPLV-UHFFFAOYSA-N
MW292.37 g/mol
LogP4.17
Rot. Bonds2

About 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine

4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (PubChem CID 5328406) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.

Molecular Properties

Compound Name4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
PubChem CID5328406
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine
SMILESNc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1
InChIInChI=1S/C16H12N4S/c17-10-6-7-13-12(8-10)14-15(21-13)16(19-9-18-14)20-11-4-2-1-3-5-11/h1-9H,17H2,(H,18,19,20)
InChIKeyZRSXJSKLDBKPLV-UHFFFAOYSA-N
XLogP4.17
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The IUPAC name of 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine (CID 5328406) is 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine.
What is the SMILES notation for 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The canonical SMILES for 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is Nc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1.
What is the InChIKey of 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
The InChIKey is ZRSXJSKLDBKPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c17-10-6-7-13-12(8-10)14-15(21-13)16(19-9-18-14)20-11-4-2-1-3-5-11/h1-9H,17H2,(H,18,19,20).
What are the key properties of 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine?
4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine has a molecular weight of 292.37 g/mol, XLogP of 4.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-phenyl-[1]benzothiolo[3,2-d]pyrimidine-4,8-diamine is sourced from PubChem (CID 5328406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).