N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine

C24H36N2S2 — CID 16727465

IUPACN,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSCc1ccccc1)NCCNC(CC)CSCc1ccccc1
InChIInChI=1S/C24H36N2S2/c1-3-23(19-27-17-21-11-7-5-8-12-21)25-15-16-26-24(4-2)20-28-18-22-13-9-6-10-14-22/h5-14,23-26H,3-4,15-20H2,1-2H3
InChIKeyIJRACIXDQXDUCB-UHFFFAOYSA-N
MW416.70 g/mol
LogP5.59
Rot. Bonds15

About N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine

N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine (PubChem CID 16727465) has the molecular formula C24H36N2S2 and a molecular weight of 416.70 g/mol. Its IUPAC name is N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine
PubChem CID16727465
Molecular FormulaC24H36N2S2
Molecular Weight416.70 g/mol
Exact Mass416.23
IUPAC NameN,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(CSCc1ccccc1)NCCNC(CC)CSCc1ccccc1
InChIInChI=1S/C24H36N2S2/c1-3-23(19-27-17-21-11-7-5-8-12-21)25-15-16-26-24(4-2)20-28-18-22-13-9-6-10-14-22/h5-14,23-26H,3-4,15-20H2,1-2H3
InChIKeyIJRACIXDQXDUCB-UHFFFAOYSA-N
XLogP5.59
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.70
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine (CID 16727465) is N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine is CCC(CSCc1ccccc1)NCCNC(CC)CSCc1ccccc1.
What is the InChIKey of N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is IJRACIXDQXDUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2S2/c1-3-23(19-27-17-21-11-7-5-8-12-21)25-15-16-26-24(4-2)20-28-18-22-13-9-6-10-14-22/h5-14,23-26H,3-4,15-20H2,1-2H3.
What are the key properties of N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine?
N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 416.70 g/mol, XLogP of 5.59, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-benzylsulfanylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 16727465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).