4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride

C18H23ClN4OS2 — CID 90680842

IUPAC4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(SCCOCCSc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H22N4OS2.ClH/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22;/h1-8H,9-12H2,(H3,19,20)(H3,21,22);1H
InChIKeyPVFXKHZEDQYRFK-UHFFFAOYSA-N
MW411.00 g/mol
LogP3.58
Rot. Bonds10

About 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride

4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride (PubChem CID 90680842) has the molecular formula C18H23ClN4OS2 and a molecular weight of 411.00 g/mol. Its IUPAC name is 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride
PubChem CID90680842
Molecular FormulaC18H23ClN4OS2
Molecular Weight411.00 g/mol
Exact Mass410.10
IUPAC Name4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(SCCOCCSc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H22N4OS2.ClH/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22;/h1-8H,9-12H2,(H3,19,20)(H3,21,22);1H
InChIKeyPVFXKHZEDQYRFK-UHFFFAOYSA-N
XLogP3.58
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.00
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-(4-Carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide;dihydrochloride
CID 21144776
4-[5-(4-Carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide;dihydrochloride
CID 90664663
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;dihydrochloride
CID 145980465
[4-[2-[2-[4-(Diaminomethyl)phenyl]sulfanylethoxy]ethylsulfanyl]phenyl]methanediamine
CID 122182335
4-[5-(4-Carbamimidoylphenyl)sulfanylpentylsulfanyl]benzenecarboximidamide
CID 432296
4-[2-[2-(4-Carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide
CID 58767909
Benzenecarboximidamide,4'-[1,5-pentanediylbis(thio)]bis-, dihydrochloride
CID 24198842
4-Benzylsulfanyl-3-fluorobenzenecarboximidamide
CID 43658577
3-Fluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 43658618
3-Fluoro-4-(2-hydroxyethylsulfanyl)benzenecarboximidamide
CID 43658622
4-[5-(4-Carbamimidoylphenyl)sulfonylpentylsulfonyl]benzenecarboximidamide
CID 44573481
3-Fluoro-4-(oxan-4-ylsulfanyl)benzenecarboximidamide
CID 55140143

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride (CID 90680842) is 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(SCCOCCSc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride?
The InChIKey is PVFXKHZEDQYRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2.ClH/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22;/h1-8H,9-12H2,(H3,19,20)(H3,21,22);1H.
What are the key properties of 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride?
4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride has a molecular weight of 411.00 g/mol, XLogP of 3.58, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 90680842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).