7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H12N4S — CID 66550766

IUPAC7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C16H12N4S/c17-11-4-1-9(2-5-11)10-3-6-12-13(7-10)21-15-14(12)19-8-20-16(15)18/h1-8H,17H2,(H2,18,19,20)
InChIKeyTVFPLYRHEPCCED-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.68
Rot. Bonds1

About 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine

7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 66550766) has the molecular formula C16H12N4S and a molecular weight of 292.37 g/mol. Its IUPAC name is 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID66550766
Molecular FormulaC16H12N4S
Molecular Weight292.37 g/mol
Exact Mass292.08
IUPAC Name7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1
InChIInChI=1S/C16H12N4S/c17-11-4-1-9(2-5-11)10-3-6-12-13(7-10)21-15-14(12)19-8-20-16(15)18/h1-8H,17H2,(H2,18,19,20)
InChIKeyTVFPLYRHEPCCED-UHFFFAOYSA-N
XLogP3.68
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.68
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 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 66550766) is 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Nc1ccc(-c2ccc3c(c2)sc2c(N)ncnc23)cc1.
What is the InChIKey of 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is TVFPLYRHEPCCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4S/c17-11-4-1-9(2-5-11)10-3-6-12-13(7-10)21-15-14(12)19-8-20-16(15)18/h1-8H,17H2,(H2,18,19,20).
What are the key properties of 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 292.37 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminophenyl)-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 66550766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).