butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

C19H24IN3O5S — CID 17097109

About butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate

butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (PubChem CID 17097109) has the molecular formula C19H24IN3O5S and a molecular weight of 533.39 g/mol. Its IUPAC name is butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

Molecular Properties

• Compound Name: butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
• PubChem CID: 17097109
• Molecular Formula: C19H24IN3O5S
• Molecular Weight: 533.39 g/mol
• Exact Mass: 533.05
• IUPAC Name: butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
• SMILES: CCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)c(I)c1
• InChI: InChI=1S/C19H24IN3O5S/c1-4-11(2)28-16(24)10-14-18(26)21-7-8-23(14)19(29)22-17(25)12-5-6-15(27-3)13(20)9-12/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,21,26)(H,22,25,29)
• InChIKey: MWOBAYRIZYKBFN-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The IUPAC name of butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate (CID 17097109) is butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate.

What is the SMILES notation for butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The canonical SMILES for butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is CCC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(OC)c(I)c1.

What is the InChIKey of butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

The InChIKey is MWOBAYRIZYKBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN3O5S/c1-4-11(2)28-16(24)10-14-18(26)21-7-8-23(14)19(29)22-17(25)12-5-6-15(27-3)13(20)9-12/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,21,26)(H,22,25,29).

What are the key properties of butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate?

butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate has a molecular weight of 533.39 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 2-[1-[(3-iodo-4-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17097109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).