[5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate

C29H47N6O3S2+ — CID 169263540

About [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate

[5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate (PubChem CID 169263540) has the molecular formula C29H47N6O3S2+ and a molecular weight of 591.87 g/mol. Its IUPAC name is [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate.

Molecular Properties

• Compound Name: [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate
• PubChem CID: 169263540
• Molecular Formula: C29H47N6O3S2+
• Molecular Weight: 591.87 g/mol
• Exact Mass: 591.31
• IUPAC Name: [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate
• SMILES: CC/C=C/N=C(\N)Nc1ccc(-c2cnc(C3CCCCC3)s2)c([N+](O)(S)NCC)c1.CCCC(=O)OC(C)C
• InChI: InChI=1S/C22H33N6OS2.C7H14O2/c1-3-5-13-24-22(23)27-17-11-12-18(19(14-17)28(29,30)26-4-2)20-15-25-21(31-20)16-9-7-6-8-10-16;1-4-5-7(8)9-6(2)3/h5,11-16,26,29-30H,3-4,6-10H2,1-2H3,(H3,23,24,27);6H,4-5H2,1-3H3/q+1;/b13-5+
• InChIKey: KICMQNBCRUKFCJ-CMZQJCRFSA-N
• XLogP: 7.31
• TPSA: 121.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.87
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate?

The IUPAC name of [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate (CID 169263540) is [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate.

What is the SMILES notation for [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate?

The canonical SMILES for [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate is CC/C=C/N=C(\N)Nc1ccc(-c2cnc(C3CCCCC3)s2)c([N+](O)(S)NCC)c1.CCCC(=O)OC(C)C.

What is the InChIKey of [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate?

The InChIKey is KICMQNBCRUKFCJ-CMZQJCRFSA-N. The full InChI is InChI=1S/C22H33N6OS2.C7H14O2/c1-3-5-13-24-22(23)27-17-11-12-18(19(14-17)28(29,30)26-4-2)20-15-25-21(31-20)16-9-7-6-8-10-16;1-4-5-7(8)9-6(2)3/h5,11-16,26,29-30H,3-4,6-10H2,1-2H3,(H3,23,24,27);6H,4-5H2,1-3H3/q+1;/b13-5+;.

What are the key properties of [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate?

[5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate has a molecular weight of 591.87 g/mol, XLogP of 7.31, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[N'-[(E)-but-1-enyl]carbamimidoyl]amino]-2-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-(ethylamino)-hydroxy-sulfanylazanium;propan-2-yl butanoate is sourced from PubChem (CID 169263540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).