2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol

C22H38N2S — CID 167078351

IUPAC2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol
SMILESCC(C)(C)CC1CCN(Cc2ccc(CCNC(C)(C)S)cc2)CC1
InChIInChI=1S/C22H38N2S/c1-21(2,3)16-19-11-14-24(15-12-19)17-20-8-6-18(7-9-20)10-13-23-22(4,5)25/h6-9,19,23,25H,10-17H2,1-5H3
InChIKeyFVAKJYFKIURZHS-UHFFFAOYSA-N
MW362.63 g/mol
LogP5.13
Rot. Bonds7

About 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol

2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol (PubChem CID 167078351) has the molecular formula C22H38N2S and a molecular weight of 362.63 g/mol. Its IUPAC name is 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol.

Molecular Properties

Compound Name2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol
PubChem CID167078351
Molecular FormulaC22H38N2S
Molecular Weight362.63 g/mol
Exact Mass362.28
IUPAC Name2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol
SMILESCC(C)(C)CC1CCN(Cc2ccc(CCNC(C)(C)S)cc2)CC1
InChIInChI=1S/C22H38N2S/c1-21(2,3)16-19-11-14-24(15-12-19)17-20-8-6-18(7-9-20)10-13-23-22(4,5)25/h6-9,19,23,25H,10-17H2,1-5H3
InChIKeyFVAKJYFKIURZHS-UHFFFAOYSA-N
XLogP5.13
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.63
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[2-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105346515
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
N-[2-[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105348275
2-[4-[(3-tert-butylpyrrolidin-1-yl)methyl]phenyl]-N-ethylethanamine
CID 105348247
2-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]pyrimidine
CID 66805437
1-[2-(4-methoxyphenyl)ethyl]-3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111171444
N-[[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62512740
N-ethyl-2-[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]ethanamine
CID 105346947
2-methyl-N-[2-[4-[(2-methylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105346400
4-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 17221513
N-[2-[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]ethyl]-1-methylpiperidine-4-carboxamide
CID 167018688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol?
The IUPAC name of 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol (CID 167078351) is 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol.
What is the SMILES notation for 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol?
The canonical SMILES for 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol is CC(C)(C)CC1CCN(Cc2ccc(CCNC(C)(C)S)cc2)CC1.
What is the InChIKey of 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol?
The InChIKey is FVAKJYFKIURZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2S/c1-21(2,3)16-19-11-14-24(15-12-19)17-20-8-6-18(7-9-20)10-13-23-22(4,5)25/h6-9,19,23,25H,10-17H2,1-5H3.
What are the key properties of 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol?
2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol has a molecular weight of 362.63 g/mol, XLogP of 5.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-(2,2-dimethylpropyl)piperidin-1-yl]methyl]phenyl]ethylamino]propane-2-thiol is sourced from PubChem (CID 167078351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).