4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide

C25H31N3S6 — CID 53482283

About 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide

4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide (PubChem CID 53482283) has the molecular formula C25H31N3S6 and a molecular weight of 565.95 g/mol. Its IUPAC name is 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide
• PubChem CID: 53482283
• Molecular Formula: C25H31N3S6
• Molecular Weight: 565.95 g/mol
• Exact Mass: 565.08
• IUPAC Name: 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(-n2cc3c(c2)SC(=C2SC(SCCCCC)=C(SCCCCC)S2)S3)cc1
• InChI: InChI=1S/C25H31N3S6/c1-3-5-7-13-29-22-23(30-14-8-6-4-2)34-25(33-22)24-31-19-15-28(16-20(19)32-24)18-11-9-17(10-12-18)21(26)27/h9-12,15-16H,3-8,13-14H2,1-2H3,(H3,26,27)
• InChIKey: RLCLIFRXGPUGTL-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 54.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.95
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide?

The IUPAC name of 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide (CID 53482283) is 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide.

What is the SMILES notation for 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide?

The canonical SMILES for 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(-n2cc3c(c2)SC(=C2SC(SCCCCC)=C(SCCCCC)S2)S3)cc1.

What is the InChIKey of 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide?

The InChIKey is RLCLIFRXGPUGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3S6/c1-3-5-7-13-29-22-23(30-14-8-6-4-2)34-25(33-22)24-31-19-15-28(16-20(19)32-24)18-11-9-17(10-12-18)21(26)27/h9-12,15-16H,3-8,13-14H2,1-2H3,(H3,26,27).

What are the key properties of 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide?

4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide has a molecular weight of 565.95 g/mol, XLogP of 9.54, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4,5-bis(pentylsulfanyl)-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrol-5-yl]benzenecarboximidamide is sourced from PubChem (CID 53482283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).