N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine

C11H30N4S7 — CID 91604479

IUPACN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
SMILESCCSNCNCSSC.CSCSNCCNCSSC
InChIInChI=1S/C6H16N2S4.C5H14N2S3/c1-9-6-11-8-4-3-7-5-12-10-2;1-3-9-7-4-6-5-10-8-2/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyXATPUCYFPKETSH-UHFFFAOYSA-N
MW442.86 g/mol
LogP3.86
Rot. Bonds16

About N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine

N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine (PubChem CID 91604479) has the molecular formula C11H30N4S7 and a molecular weight of 442.86 g/mol. Its IUPAC name is N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
PubChem CID91604479
Molecular FormulaC11H30N4S7
Molecular Weight442.86 g/mol
Exact Mass442.05
IUPAC NameN'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
SMILESCCSNCNCSSC.CSCSNCCNCSSC
InChIInChI=1S/C6H16N2S4.C5H14N2S3/c1-9-6-11-8-4-3-7-5-12-10-2;1-3-9-7-4-6-5-10-8-2/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3
InChIKeyXATPUCYFPKETSH-UHFFFAOYSA-N
XLogP3.86
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.86
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 90969170
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 91344503
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine
CID 91538580
methane;N'-[(methyldisulfanyl)methyl]-N-(methylsulfanylmethyl)ethane-1,2-diamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 157609788
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 160188789
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 160920834
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]ethane-1,2-diamine;methane;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine
CID 162150955

Frequently Asked Questions

What is the IUPAC name of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine?
The IUPAC name of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine (CID 91604479) is N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine.
What is the SMILES notation for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine?
The canonical SMILES for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine is CCSNCNCSSC.CSCSNCCNCSSC.
What is the InChIKey of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine?
The InChIKey is XATPUCYFPKETSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2S4.C5H14N2S3/c1-9-6-11-8-4-3-7-5-12-10-2;1-3-9-7-4-6-5-10-8-2/h7-8H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3.
What are the key properties of N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine?
N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine has a molecular weight of 442.86 g/mol, XLogP of 3.86, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethylsulfanyl-N-[(methyldisulfanyl)methyl]methanediamine;N-[(methyldisulfanyl)methyl]-N'-(methylsulfanylmethylsulfanyl)ethane-1,2-diamine is sourced from PubChem (CID 91604479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).