2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol

C19H26N2S — CID 15532866

IUPAC2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol
SMILESCC(C)(C)c1ccc(CN(CCS)Cc2ccccn2)cc1
InChIInChI=1S/C19H26N2S/c1-19(2,3)17-9-7-16(8-10-17)14-21(12-13-22)15-18-6-4-5-11-20-18/h4-11,22H,12-15H2,1-3H3
InChIKeyOZTCYQJPPAAKLV-UHFFFAOYSA-N
MW314.50 g/mol
LogP4.31
Rot. Bonds6

About 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol

2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol (PubChem CID 15532866) has the molecular formula C19H26N2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol
PubChem CID15532866
Molecular FormulaC19H26N2S
Molecular Weight314.50 g/mol
Exact Mass314.18
IUPAC Name2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol
SMILESCC(C)(C)c1ccc(CN(CCS)Cc2ccccn2)cc1
InChIInChI=1S/C19H26N2S/c1-19(2,3)17-9-7-16(8-10-17)14-21(12-13-22)15-18-6-4-5-11-20-18/h4-11,22H,12-15H2,1-3H3
InChIKeyOZTCYQJPPAAKLV-UHFFFAOYSA-N
XLogP4.31
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methylsulfanylethyl(pyridin-2-ylmethyl)amino]ethanethiol
CID 102450368
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
4-tert-butyl-2-[pyridin-2-ylmethyl(2-sulfanylethyl)amino]phenol
CID 101365814
2-(4-methylphenyl)-N,N-bis(pyridin-2-ylmethyl)ethanamine
CID 144884135
N',N'-bis[2-(dimethylamino)ethyl]-N,N-dimethylethane-1,2-diamine;N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine;N,N-dimethyl-N',N'-bis(pyridin-2-ylmethyl)ethane-1,2-diamine;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 158625319
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
N-[[6-[6-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 91221880
N,N-dimethyl-N'-[[4-(2-methylimidazol-1-yl)phenyl]methyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 46961962
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 70525821
3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol
CID 102450567

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol (CID 15532866) is 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol is CC(C)(C)c1ccc(CN(CCS)Cc2ccccn2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol?
The InChIKey is OZTCYQJPPAAKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S/c1-19(2,3)17-9-7-16(8-10-17)14-21(12-13-22)15-18-6-4-5-11-20-18/h4-11,22H,12-15H2,1-3H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol?
2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol has a molecular weight of 314.50 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl-(pyridin-2-ylmethyl)amino]ethanethiol is sourced from PubChem (CID 15532866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).