4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol

C22H17N3S — CID 70841690

IUPAC4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol
SMILESSc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N3S/c26-19-13-11-18(12-14-19)23-21-15-20(16-7-3-1-4-8-16)24-22(25-21)17-9-5-2-6-10-17/h1-15,26H,(H,23,24,25)
InChIKeyVHNGHSOTDCNDJB-UHFFFAOYSA-N
MW355.47 g/mol
LogP5.84
Rot. Bonds4

About 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol

4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol (PubChem CID 70841690) has the molecular formula C22H17N3S and a molecular weight of 355.47 g/mol. Its IUPAC name is 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol.

Molecular Properties

Compound Name4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol
PubChem CID70841690
Molecular FormulaC22H17N3S
Molecular Weight355.47 g/mol
Exact Mass355.11
IUPAC Name4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol
SMILESSc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H17N3S/c26-19-13-11-18(12-14-19)23-21-15-20(16-7-3-1-4-8-16)24-22(25-21)17-9-5-2-6-10-17/h1-15,26H,(H,23,24,25)
InChIKeyVHNGHSOTDCNDJB-UHFFFAOYSA-N
XLogP5.84
TPSA37.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.47
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-phenyl-N,2-dipyridin-4-ylpyrimidin-4-amine
CID 4273597
N-(3-fluorophenyl)-2,6-diphenylpyrimidin-4-amine
CID 827706
N-methyl-2,6-diphenylpyrimidin-4-amine
CID 4713922
N-(4-methoxyphenyl)-6-phenyl-2-pyridin-3-ylpyrimidin-4-amine
CID 3378255
N-(4-methoxyphenyl)-6-[5-(4-methoxyphenyl)-3-pyridinyl]-2-phenylpyrimidin-4-amine
CID 3590375
N-(4-phenoxyphenyl)-6-pyridin-3-yl-2-pyridin-4-ylpyrimidin-4-amine
CID 3497943
N-(4-phenoxyphenyl)-2-phenyl-6-pyridin-2-ylpyrimidin-4-amine
CID 3321417
4-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenol
CID 16876818
N-(4-tert-butylphenyl)-2-methyl-6-phenylpyrimidin-4-amine
CID 9151407
2-(2-methylphenyl)-N-naphthalen-2-yl-6-phenylpyrimidin-4-amine
CID 90278205
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
N-(2,6-diphenylpyrimidin-4-yl)benzamide
CID 11245073

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol?
The IUPAC name of 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol (CID 70841690) is 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol.
What is the SMILES notation for 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol?
The canonical SMILES for 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol is Sc1ccc(Nc2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol?
The InChIKey is VHNGHSOTDCNDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3S/c26-19-13-11-18(12-14-19)23-21-15-20(16-7-3-1-4-8-16)24-22(25-21)17-9-5-2-6-10-17/h1-15,26H,(H,23,24,25).
What are the key properties of 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol?
4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol has a molecular weight of 355.47 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diphenylpyrimidin-4-yl)amino]benzenethiol is sourced from PubChem (CID 70841690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).