N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine

C22H32N2O2S2 — CID 141146046

IUPACN',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CSCCN(CCN)CCSCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H32N2O2S2/c1-25-21-7-3-19(4-8-21)17-27-15-13-24(12-11-23)14-16-28-18-20-5-9-22(26-2)10-6-20/h3-10H,11-18,23H2,1-2H3
InChIKeyGOVPPOSNPNYETR-UHFFFAOYSA-N
MW420.64 g/mol
LogP4.13
Rot. Bonds14

About N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine

N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (PubChem CID 141146046) has the molecular formula C22H32N2O2S2 and a molecular weight of 420.64 g/mol. Its IUPAC name is N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
PubChem CID141146046
Molecular FormulaC22H32N2O2S2
Molecular Weight420.64 g/mol
Exact Mass420.19
IUPAC NameN',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine
SMILESCOc1ccc(CSCCN(CCN)CCSCc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H32N2O2S2/c1-25-21-7-3-19(4-8-21)17-27-15-13-24(12-11-23)14-16-28-18-20-5-9-22(26-2)10-6-20/h3-10H,11-18,23H2,1-2H3
InChIKeyGOVPPOSNPNYETR-UHFFFAOYSA-N
XLogP4.13
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174
N'-(2-aminoethyl)-N'-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 62922412
N'-ethyl-N'-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 65428987
N-[2-[2-aminoethyl-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]amino]ethyl]-2-(4-methoxyphenyl)acetamide
CID 56968146
1-fluoro-4-[(4-methoxyphenyl)methylsulfanylmethyl]benzene
CID 59882027
(4-methoxyphenyl)methylsulfanylmethanesulfonamide
CID 14460406
3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine
CID 66217832
N'-[2-(4-methoxyphenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 65430284
6-[(4-methoxyphenyl)methylsulfanyl]cyclohexa-1,5-dien-1-amine
CID 143780749
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 7009563
2-[(4-methoxyphenyl)methylsulfanyl]acetyl chloride
CID 13273375
N'-(2,2-difluoroethyl)-N'-[2-(4-methoxyphenoxy)ethyl]ethane-1,2-diamine
CID 107494368

Frequently Asked Questions

What is the IUPAC name of N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
The IUPAC name of N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine (CID 141146046) is N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is COc1ccc(CSCCN(CCN)CCSCc2ccc(OC)cc2)cc1.
What is the InChIKey of N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
The InChIKey is GOVPPOSNPNYETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S2/c1-25-21-7-3-19(4-8-21)17-27-15-13-24(12-11-23)14-16-28-18-20-5-9-22(26-2)10-6-20/h3-10H,11-18,23H2,1-2H3.
What are the key properties of N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine?
N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine has a molecular weight of 420.64 g/mol, XLogP of 4.13, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis[2-[(4-methoxyphenyl)methylsulfanyl]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 141146046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).