N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane

C25H34N6O2S2 — CID 168913526

About N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane

N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane (PubChem CID 168913526) has the molecular formula C25H34N6O2S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane
• PubChem CID: 168913526
• Molecular Formula: C25H34N6O2S2
• Molecular Weight: 514.72 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane
• SMILES: CCC.[H]/N=C(\N)c1cccc(CC(NS(=C)(=O)c2cccc(C(=O)NCCN)c2)c2nccs2)c1
• InChI: InChI=1S/C22H26N6O2S2.C3H8/c1-32(30,18-7-3-6-17(14-18)21(29)26-9-8-23)28-19(22-27-10-11-31-22)13-15-4-2-5-16(12-15)20(24)25;1-3-2/h2-7,10-12,14,19H,1,8-9,13,23H2,(H3,24,25)(H,26,29)(H,28,30);3H2,1-2H3
• InChIKey: IWUCPQHNQRPUBV-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 146.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.72
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane?

The IUPAC name of N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane (CID 168913526) is N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane.

What is the SMILES notation for N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane?

The canonical SMILES for N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane is CCC.[H]/N=C(\N)c1cccc(CC(NS(=C)(=O)c2cccc(C(=O)NCCN)c2)c2nccs2)c1.

What is the InChIKey of N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane?

The InChIKey is IWUCPQHNQRPUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2.C3H8/c1-32(30,18-7-3-6-17(14-18)21(29)26-9-8-23)28-19(22-27-10-11-31-22)13-15-4-2-5-16(12-15)20(24)25;1-3-2/h2-7,10-12,14,19H,1,8-9,13,23H2,(H3,24,25)(H,26,29)(H,28,30);3H2,1-2H3.

What are the key properties of N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane?

N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane has a molecular weight of 514.72 g/mol, XLogP of 3.10, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-3-[[[2-(3-carbamimidoylphenyl)-1-(1,3-thiazol-2-yl)ethyl]amino]-methylidene-oxo-λ6-sulfanyl]benzamide;propane is sourced from PubChem (CID 168913526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).