2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol

C15H17N3OS — CID 142303533

IUPAC2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol
SMILESSc1ccccc1CNc1ccnc(OC2CCC2)n1
InChIInChI=1S/C15H17N3OS/c20-13-7-2-1-4-11(13)10-17-14-8-9-16-15(18-14)19-12-5-3-6-12/h1-2,4,7-9,12,20H,3,5-6,10H2,(H,16,17,18)
InChIKeyZEPWKDMDJZPOLA-UHFFFAOYSA-N
MW287.39 g/mol
LogP3.31
Rot. Bonds5

About 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol

2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol (PubChem CID 142303533) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol.

Molecular Properties

Compound Name2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol
PubChem CID142303533
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol
SMILESSc1ccccc1CNc1ccnc(OC2CCC2)n1
InChIInChI=1S/C15H17N3OS/c20-13-7-2-1-4-11(13)10-17-14-8-9-16-15(18-14)19-12-5-3-6-12/h1-2,4,7-9,12,20H,3,5-6,10H2,(H,16,17,18)
InChIKeyZEPWKDMDJZPOLA-UHFFFAOYSA-N
XLogP3.31
TPSA47.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol?
The IUPAC name of 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol (CID 142303533) is 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol.
What is the SMILES notation for 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol?
The canonical SMILES for 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol is Sc1ccccc1CNc1ccnc(OC2CCC2)n1.
What is the InChIKey of 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol?
The InChIKey is ZEPWKDMDJZPOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c20-13-7-2-1-4-11(13)10-17-14-8-9-16-15(18-14)19-12-5-3-6-12/h1-2,4,7-9,12,20H,3,5-6,10H2,(H,16,17,18).
What are the key properties of 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol?
2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol has a molecular weight of 287.39 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-cyclobutyloxypyrimidin-4-yl)amino]methyl]benzenethiol is sourced from PubChem (CID 142303533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).