N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine

C16H32N6S2 — CID 87887610

IUPACN-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine
SMILESCN1CCCN(C)C1=NCCSSCCN=C1N(C)CCCN1C
InChIInChI=1S/C16H32N6S2/c1-19-9-5-10-20(2)15(19)17-7-13-23-24-14-8-18-16-21(3)11-6-12-22(16)4/h5-14H2,1-4H3
InChIKeyMCGYNMRNKLIUNI-UHFFFAOYSA-N
MW372.61 g/mol
LogP1.61
Rot. Bonds7

About N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine

N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine (PubChem CID 87887610) has the molecular formula C16H32N6S2 and a molecular weight of 372.61 g/mol. Its IUPAC name is N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine.

Molecular Properties

Compound NameN-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine
PubChem CID87887610
Molecular FormulaC16H32N6S2
Molecular Weight372.61 g/mol
Exact Mass372.21
IUPAC NameN-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine
SMILESCN1CCCN(C)C1=NCCSSCCN=C1N(C)CCCN1C
InChIInChI=1S/C16H32N6S2/c1-19-9-5-10-20(2)15(19)17-7-13-23-24-14-8-18-16-21(3)11-6-12-22(16)4/h5-14H2,1-4H3
InChIKeyMCGYNMRNKLIUNI-UHFFFAOYSA-N
XLogP1.61
TPSA37.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.61
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine?
The IUPAC name of N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine (CID 87887610) is N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine.
What is the SMILES notation for N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine?
The canonical SMILES for N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine is CN1CCCN(C)C1=NCCSSCCN=C1N(C)CCCN1C.
What is the InChIKey of N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine?
The InChIKey is MCGYNMRNKLIUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6S2/c1-19-9-5-10-20(2)15(19)17-7-13-23-24-14-8-18-16-21(3)11-6-12-22(16)4/h5-14H2,1-4H3.
What are the key properties of N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine?
N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine has a molecular weight of 372.61 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(1,3-dimethyl-1,3-diazinan-2-ylidene)amino]ethyldisulfanyl]ethyl]-1,3-dimethyl-1,3-diazinan-2-imine is sourced from PubChem (CID 87887610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).