9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C16H11N3S — CID 66550770

IUPAC9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c1sc1cccc(-c3ccccc3)c12
InChIInChI=1S/C16H11N3S/c17-16-15-14(18-9-19-16)13-11(7-4-8-12(13)20-15)10-5-2-1-3-6-10/h1-9H,(H2,17,18,19)
InChIKeyVLVHGXFPHVIMGE-UHFFFAOYSA-N
MW277.35 g/mol
LogP4.09
Rot. Bonds1

About 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 66550770) has the molecular formula C16H11N3S and a molecular weight of 277.35 g/mol. Its IUPAC name is 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID66550770
Molecular FormulaC16H11N3S
Molecular Weight277.35 g/mol
Exact Mass277.07
IUPAC Name9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESNc1ncnc2c1sc1cccc(-c3ccccc3)c12
InChIInChI=1S/C16H11N3S/c17-16-15-14(18-9-19-16)13-11(7-4-8-12(13)20-15)10-5-2-1-3-6-10/h1-9H,(H2,17,18,19)
InChIKeyVLVHGXFPHVIMGE-UHFFFAOYSA-N
XLogP4.09
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 66550770) is 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Nc1ncnc2c1sc1cccc(-c3ccccc3)c12.
What is the InChIKey of 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is VLVHGXFPHVIMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3S/c17-16-15-14(18-9-19-16)13-11(7-4-8-12(13)20-15)10-5-2-1-3-6-10/h1-9H,(H2,17,18,19).
What are the key properties of 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 277.35 g/mol, XLogP of 4.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 66550770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).