3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C23H19N3S — CID 145067473

IUPAC3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN1Cc2sc3ccccc3c2N=C1Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19N3S/c1-26-15-21-22(19-9-5-6-10-20(19)27-21)25-23(26)24-18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,25)
InChIKeyVVDFHHIYHPQARG-UHFFFAOYSA-N
MW369.49 g/mol
LogP6.11
Rot. Bonds2

About 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine

3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 145067473) has the molecular formula C23H19N3S and a molecular weight of 369.49 g/mol. Its IUPAC name is 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID145067473
Molecular FormulaC23H19N3S
Molecular Weight369.49 g/mol
Exact Mass369.13
IUPAC Name3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN1Cc2sc3ccccc3c2N=C1Nc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H19N3S/c1-26-15-21-22(19-9-5-6-10-20(19)27-21)25-23(26)24-18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,25)
InChIKeyVVDFHHIYHPQARG-UHFFFAOYSA-N
XLogP6.11
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.49
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 145067473) is 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN1Cc2sc3ccccc3c2N=C1Nc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is VVDFHHIYHPQARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3S/c1-26-15-21-22(19-9-5-6-10-20(19)27-21)25-23(26)24-18-13-11-17(12-14-18)16-7-3-2-4-8-16/h2-14H,15H2,1H3,(H,24,25).
What are the key properties of 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 369.49 g/mol, XLogP of 6.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(4-phenylphenyl)-4H-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 145067473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).