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

C18H22N4OS2 — CID 58767909

IUPAC4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCOCCSc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H22N4OS2/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)
InChIKeyUSPXABOMGVOTQI-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.16
Rot. Bonds10

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

4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide (PubChem CID 58767909) has the molecular formula C18H22N4OS2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide
PubChem CID58767909
Molecular FormulaC18H22N4OS2
Molecular Weight374.53 g/mol
Exact Mass374.12
IUPAC Name4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(SCCOCCSc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H22N4OS2/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)
InChIKeyUSPXABOMGVOTQI-UHFFFAOYSA-N
XLogP3.16
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide?
The IUPAC name of 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide (CID 58767909) is 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide?
The canonical SMILES for 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide is [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?
The InChIKey is USPXABOMGVOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2/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).
What are the key properties of 4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide?
4-[2-[2-(4-carbamimidoylphenyl)sulfanylethoxy]ethylsulfanyl]benzenecarboximidamide has a molecular weight of 374.53 g/mol, XLogP of 3.16, 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 is sourced from PubChem (CID 58767909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).