2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine

C18H23BN2O2S — CID 123838932

IUPAC2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NSc1ccccc1
InChIInChI=1S/C18H23BN2O2S/c1-13-16(21-24-15-9-7-6-8-10-15)11-14(12-20-13)19-22-17(2,3)18(4,5)23-19/h6-12,21H,1-5H3
InChIKeyOUGHUUSFHYNLOL-UHFFFAOYSA-N
MW342.27 g/mol
LogP3.81
Rot. Bonds4

About 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine

2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (PubChem CID 123838932) has the molecular formula C18H23BN2O2S and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine.

Molecular Properties

Compound Name2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
PubChem CID123838932
Molecular FormulaC18H23BN2O2S
Molecular Weight342.27 g/mol
Exact Mass342.16
IUPAC Name2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NSc1ccccc1
InChIInChI=1S/C18H23BN2O2S/c1-13-16(21-24-15-9-7-6-8-10-15)11-14(12-20-13)19-22-17(2,3)18(4,5)23-19/h6-12,21H,1-5H3
InChIKeyOUGHUUSFHYNLOL-UHFFFAOYSA-N
XLogP3.81
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]prop-2-enamide
CID 123663894
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,8-naphthyridine
CID 58516857
4-chloro-2-fluoro-N-[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzenesulfonamide
CID 123322332
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[5,4-b]pyridine
CID 146709658
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140708594
5-ethynyl-N-(4-fluorophenyl)sulfanyl-2-methylpyridin-3-amine
CID 130329519
2,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 53398634
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile
CID 46739526
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
4,4,5,5-tetramethyl-2-[3-(10-phenylboranthren-5-yl)phenyl]-1,3,2-dioxaborolane
CID 156664622

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The IUPAC name of 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine (CID 123838932) is 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine.
What is the SMILES notation for 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The canonical SMILES for 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine is Cc1ncc(B2OC(C)(C)C(C)(C)O2)cc1NSc1ccccc1.
What is the InChIKey of 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
The InChIKey is OUGHUUSFHYNLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O2S/c1-13-16(21-24-15-9-7-6-8-10-15)11-14(12-20-13)19-22-17(2,3)18(4,5)23-19/h6-12,21H,1-5H3.
What are the key properties of 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine?
2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine has a molecular weight of 342.27 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-phenylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine is sourced from PubChem (CID 123838932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).