4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide

C20H26N4S — CID 25071816

IUPAC4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide
SMILES[H]/N=C(\N)CCCc1ccccc1Sc1ccccc1CCC/C(N)=N/[H]
InChIInChI=1S/C20H26N4S/c21-19(22)13-5-9-15-7-1-3-11-17(15)25-18-12-4-2-8-16(18)10-6-14-20(23)24/h1-4,7-8,11-12H,5-6,9-10,13-14H2,(H3,21,22)(H3,23,24)
InChIKeyFTJUUHYWNYVKEX-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.36
Rot. Bonds10

About 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide

4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide (PubChem CID 25071816) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide.

Molecular Properties

Compound Name4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide
PubChem CID25071816
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC Name4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide
SMILES[H]/N=C(\N)CCCc1ccccc1Sc1ccccc1CCC/C(N)=N/[H]
InChIInChI=1S/C20H26N4S/c21-19(22)13-5-9-15-7-1-3-11-17(15)25-18-12-4-2-8-16(18)10-6-14-20(23)24/h1-4,7-8,11-12H,5-6,9-10,13-14H2,(H3,21,22)(H3,23,24)
InChIKeyFTJUUHYWNYVKEX-UHFFFAOYSA-N
XLogP4.36
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
4-(2-methylphenyl)sulfanylbutanimidamide
CID 60892007
nickel;1-octyl-2-(2-octylphenyl)sulfanylbenzene
CID 87071455
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
4-(2-carbamimidoylphenyl)butanoic acid
CID 140979428
4-(2-propan-2-ylphenoxy)butanimidamide
CID 24711306
4-(2-ethoxyphenoxy)butanimidamide
CID 24698549
2-phenylethanimidamide
CID 27787
5,5-dibromopentanimidamide
CID 57012710
2-[[2-[2-[(diaminomethylideneamino)methyl]phenyl]sulfanylphenyl]methyl]guanidine
CID 44608409
octadecanediimidamide;dihydrochloride
CID 24741615
5-naphthalen-2-ylsulfanylpentanimidamide
CID 54965805

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide?
The IUPAC name of 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide (CID 25071816) is 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide.
What is the SMILES notation for 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide?
The canonical SMILES for 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide is [H]/N=C(\N)CCCc1ccccc1Sc1ccccc1CCC/C(N)=N/[H].
What is the InChIKey of 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide?
The InChIKey is FTJUUHYWNYVKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c21-19(22)13-5-9-15-7-1-3-11-17(15)25-18-12-4-2-8-16(18)10-6-14-20(23)24/h1-4,7-8,11-12H,5-6,9-10,13-14H2,(H3,21,22)(H3,23,24).
What are the key properties of 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide?
4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide has a molecular weight of 354.52 g/mol, XLogP of 4.36, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-amino-4-iminobutyl)phenyl]sulfanylphenyl]butanimidamide is sourced from PubChem (CID 25071816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).