N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride

C23H26ClNS3 — CID 141462781

IUPACN,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride
SMILESCC(NSCc1ccccc1)(SCc1ccccc1)SCc1ccccc1.Cl
InChIInChI=1S/C23H25NS3.ClH/c1-23(25-17-20-11-5-2-6-12-20,26-18-21-13-7-3-8-14-21)24-27-19-22-15-9-4-10-16-22;/h2-16,24H,17-19H2,1H3;1H
InChIKeyAJIUNQLDDSKCQS-UHFFFAOYSA-N
MW448.12 g/mol
LogP7.39
Rot. Bonds10

About N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride

N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride (PubChem CID 141462781) has the molecular formula C23H26ClNS3 and a molecular weight of 448.12 g/mol. Its IUPAC name is N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride
PubChem CID141462781
Molecular FormulaC23H26ClNS3
Molecular Weight448.12 g/mol
Exact Mass447.09
IUPAC NameN,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride
SMILESCC(NSCc1ccccc1)(SCc1ccccc1)SCc1ccccc1.Cl
InChIInChI=1S/C23H25NS3.ClH/c1-23(25-17-20-11-5-2-6-12-20,26-18-21-13-7-3-8-14-21)24-27-19-22-15-9-4-10-16-22;/h2-16,24H,17-19H2,1H3;1H
InChIKeyAJIUNQLDDSKCQS-UHFFFAOYSA-N
XLogP7.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.12
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylsulfanylamino)-2-methylpropanal
CID 144522397
2-benzylsulfanylpropan-2-ol;hydrobromide
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CID 57475977
2-benzylsulfanyl-2-phenylpropanenitrile
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(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
2-benzylsulfanyl-2-cyclopropylpropanoic acid
CID 114990259
carbon monoxide;chromium;methylsulfanylmethylbenzene
CID 11000241
1-(tert-butylsulfanylmethyl)-4-[2-methyl-2-(2-phenylethylsulfanyl)propyl]benzene
CID 134233499
3-benzylsulfanyl-2-formamido-3-methylbutanoic acid
CID 10084337
2-benzylsulfanyl-N-(2-dimethylphosphinothioylethyl)-2-methylpropan-1-amine
CID 19024931
tert-butyl N-(2-benzylsulfanyl-2-methylpropyl)carbamate
CID 67723796
N-benzyl-2-methylpropan-2-amine;guanidine
CID 161475592

Frequently Asked Questions

What is the IUPAC name of N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride?
The IUPAC name of N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride (CID 141462781) is N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride.
What is the SMILES notation for N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride?
The canonical SMILES for N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride is CC(NSCc1ccccc1)(SCc1ccccc1)SCc1ccccc1.Cl.
What is the InChIKey of N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride?
The InChIKey is AJIUNQLDDSKCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NS3.ClH/c1-23(25-17-20-11-5-2-6-12-20,26-18-21-13-7-3-8-14-21)24-27-19-22-15-9-4-10-16-22;/h2-16,24H,17-19H2,1H3;1H.
What are the key properties of N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride?
N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride has a molecular weight of 448.12 g/mol, XLogP of 7.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,1-tris(benzylsulfanyl)ethanamine;hydrochloride is sourced from PubChem (CID 141462781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).