4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol

C18H24N2OS — CID 101365814

IUPAC4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol
SMILESCC(C)(C)c1ccc(O)c(N(CCS)Cc2ccccn2)c1
InChIInChI=1S/C18H24N2OS/c1-18(2,3)14-7-8-17(21)16(12-14)20(10-11-22)13-15-6-4-5-9-19-15/h4-9,12,21-22H,10-11,13H2,1-3H3
InChIKeyTXNPWFHCLWPKEY-UHFFFAOYSA-N
MW316.47 g/mol
LogP4.02
Rot. Bonds5

About 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol

4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol (PubChem CID 101365814) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol
PubChem CID101365814
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol
SMILESCC(C)(C)c1ccc(O)c(N(CCS)Cc2ccccn2)c1
InChIInChI=1S/C18H24N2OS/c1-18(2,3)14-7-8-17(21)16(12-14)20(10-11-22)13-15-6-4-5-9-19-15/h4-9,12,21-22H,10-11,13H2,1-3H3
InChIKeyTXNPWFHCLWPKEY-UHFFFAOYSA-N
XLogP4.02
TPSA36.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 54.02
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

2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol
CID 15532866
2-[methyl(pyridin-2-ylmethyl)amino]phenol
CID 100991764
2-[2-methylsulfanylethyl(pyridin-2-ylmethyl)amino]ethanethiol
CID 102450368
3-[bis(pyridin-2-ylmethyl)amino]-4-methylphenol
CID 22223339
dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide
CID 139115335
2,6-bis[bis(pyridin-2-ylmethyl)amino]-4-propan-2-ylphenol
CID 138529941
2-methyl-1-[methyl(pyridin-2-ylmethyl)amino]propane-2-thiol
CID 91261751
1-[[2-[bis(pyridin-2-ylmethyl)amino]phenyl]diazenyl]-7-methylnaphthalen-2-ol
CID 163854351
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
3,5-ditert-butyl-2-[[3-[(2,4-ditert-butyl-6-hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-methylamino]methyl]phenol
CID 102423910
3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol
CID 102450567
3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23789776

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol?
The IUPAC name of 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol (CID 101365814) is 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol.
What is the SMILES notation for 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol?
The canonical SMILES for 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol is CC(C)(C)c1ccc(O)c(N(CCS)Cc2ccccn2)c1.
What is the InChIKey of 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol?
The InChIKey is TXNPWFHCLWPKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-18(2,3)14-7-8-17(21)16(12-14)20(10-11-22)13-15-6-4-5-9-19-15/h4-9,12,21-22H,10-11,13H2,1-3H3.
What are the key properties of 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol?
4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol has a molecular weight of 316.47 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol is sourced from PubChem (CID 101365814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).