2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol

C18H33N3S2 — CID 87797872

IUPAC2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
SMILESCN(CCCCN(CCS)CCNCCS)Cc1ccccc1
InChIInChI=1S/C18H33N3S2/c1-20(17-18-7-3-2-4-8-18)11-5-6-12-21(14-16-23)13-9-19-10-15-22/h2-4,7-8,19,22-23H,5-6,9-17H2,1H3
InChIKeyVVNCCOJXAFUJOZ-UHFFFAOYSA-N
MW355.62 g/mol
LogP2.65
Rot. Bonds14

About 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol

2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol (PubChem CID 87797872) has the molecular formula C18H33N3S2 and a molecular weight of 355.62 g/mol. Its IUPAC name is 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol.

Molecular Properties

Compound Name2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
PubChem CID87797872
Molecular FormulaC18H33N3S2
Molecular Weight355.62 g/mol
Exact Mass355.21
IUPAC Name2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol
SMILESCN(CCCCN(CCS)CCNCCS)Cc1ccccc1
InChIInChI=1S/C18H33N3S2/c1-20(17-18-7-3-2-4-8-18)11-5-6-12-21(14-16-23)13-9-19-10-15-22/h2-4,7-8,19,22-23H,5-6,9-17H2,1H3
InChIKeyVVNCCOJXAFUJOZ-UHFFFAOYSA-N
XLogP2.65
TPSA18.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.62
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-benzyl-N-[2-(dimethylamino)ethyl]-N'-methylpropane-1,3-diamine
CID 28577551
9-[benzyl(methyl)amino]nonane-1-thiol
CID 105344021
N'-benzyl-N-[2-(diethylamino)ethyl]-N'-methylethane-1,2-diamine
CID 62574688
N-benzyl-N-methyl-N',N'-dipropylbutane-1,4-diamine
CID 141125975
N'-benzyl-N,N'-dimethylpentadecane-1,15-diamine
CID 90352637
N'-benzyl-N'-methyl-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 131207952
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
N'-benzyl-N-tert-butyl-N'-methylbutane-1,4-diamine
CID 62423998
3-[2-[benzyl(methyl)amino]ethylamino]propanamide
CID 130877851
N'-[2-[2-(dibenzylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 138740161
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
N'-[2-[2-aminoethyl(benzyl)amino]ethyl]ethane-1,2-diamine
CID 101461919

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol?
The IUPAC name of 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol (CID 87797872) is 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol.
What is the SMILES notation for 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol?
The canonical SMILES for 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol is CN(CCCCN(CCS)CCNCCS)Cc1ccccc1.
What is the InChIKey of 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol?
The InChIKey is VVNCCOJXAFUJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3S2/c1-20(17-18-7-3-2-4-8-18)11-5-6-12-21(14-16-23)13-9-19-10-15-22/h2-4,7-8,19,22-23H,5-6,9-17H2,1H3.
What are the key properties of 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol?
2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol has a molecular weight of 355.62 g/mol, XLogP of 2.65, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[benzyl(methyl)amino]butyl-(2-sulfanylethyl)amino]ethylamino]ethanethiol is sourced from PubChem (CID 87797872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).