3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide

C16H32N4S4 — CID 23554300

IUPAC3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide
SMILESCSCC/N=C(\N)CCSSCC/C(N)=N\CCSC1CCC1C
InChIInChI=1S/C16H32N4S4/c1-13-3-4-14(13)22-12-8-20-16(18)6-10-24-23-9-5-15(17)19-7-11-21-2/h13-14H,3-12H2,1-2H3,(H2,17,19)(H2,18,20)
InChIKeyYJGMIVQWJMGCQU-UHFFFAOYSA-N
MW408.73 g/mol
LogP3.76
Rot. Bonds14

About 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide

3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide (PubChem CID 23554300) has the molecular formula C16H32N4S4 and a molecular weight of 408.73 g/mol. Its IUPAC name is 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide.

Molecular Properties

Compound Name3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide
PubChem CID23554300
Molecular FormulaC16H32N4S4
Molecular Weight408.73 g/mol
Exact Mass408.15
IUPAC Name3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide
SMILESCSCC/N=C(\N)CCSSCC/C(N)=N\CCSC1CCC1C
InChIInChI=1S/C16H32N4S4/c1-13-3-4-14(13)22-12-8-20-16(18)6-10-24-23-9-5-15(17)19-7-11-21-2/h13-14H,3-12H2,1-2H3,(H2,17,19)(H2,18,20)
InChIKeyYJGMIVQWJMGCQU-UHFFFAOYSA-N
XLogP3.76
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide?
The IUPAC name of 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide (CID 23554300) is 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide.
What is the SMILES notation for 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide?
The canonical SMILES for 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide is CSCC/N=C(\N)CCSSCC/C(N)=N\CCSC1CCC1C.
What is the InChIKey of 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide?
The InChIKey is YJGMIVQWJMGCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4S4/c1-13-3-4-14(13)22-12-8-20-16(18)6-10-24-23-9-5-15(17)19-7-11-21-2/h13-14H,3-12H2,1-2H3,(H2,17,19)(H2,18,20).
What are the key properties of 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide?
3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide has a molecular weight of 408.73 g/mol, XLogP of 3.76, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-amino-3-[2-(2-methylcyclobutyl)sulfanylethylimino]propyl]disulfanyl]-N'-(2-methylsulfanylethyl)propanimidamide is sourced from PubChem (CID 23554300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).