4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide

C12H26N2S6 — CID 153348234

IUPAC4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide
SMILES[H]/N=C(\N)CCCSC(CS)CSC(CS)CSCCS
InChIInChI=1S/C12H26N2S6/c13-12(14)2-1-4-19-11(7-17)9-20-10(6-16)8-18-5-3-15/h10-11,15-17H,1-9H2,(H3,13,14)
InChIKeyZNJPPFIZUOEGRB-UHFFFAOYSA-N
MW390.76 g/mol
LogP3.43
Rot. Bonds14

About 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide

4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide (PubChem CID 153348234) has the molecular formula C12H26N2S6 and a molecular weight of 390.76 g/mol. Its IUPAC name is 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide.

Molecular Properties

Compound Name4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide
PubChem CID153348234
Molecular FormulaC12H26N2S6
Molecular Weight390.76 g/mol
Exact Mass390.04
IUPAC Name4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide
SMILES[H]/N=C(\N)CCCSC(CS)CSC(CS)CSCCS
InChIInChI=1S/C12H26N2S6/c13-12(14)2-1-4-19-11(7-17)9-20-10(6-16)8-18-5-3-15/h10-11,15-17H,1-9H2,(H3,13,14)
InChIKeyZNJPPFIZUOEGRB-UHFFFAOYSA-N
XLogP3.43
TPSA49.87 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 53.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide?
The IUPAC name of 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide (CID 153348234) is 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide.
What is the SMILES notation for 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide?
The canonical SMILES for 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide is [H]/N=C(\N)CCCSC(CS)CSC(CS)CSCCS.
What is the InChIKey of 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide?
The InChIKey is ZNJPPFIZUOEGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S6/c13-12(14)2-1-4-19-11(7-17)9-20-10(6-16)8-18-5-3-15/h10-11,15-17H,1-9H2,(H3,13,14).
What are the key properties of 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide?
4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide has a molecular weight of 390.76 g/mol, XLogP of 3.43, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-sulfanyl-3-[1-sulfanyl-3-(2-sulfanylethylsulfanyl)propan-2-yl]sulfanylpropan-2-yl]sulfanylbutanimidamide is sourced from PubChem (CID 153348234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).