2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

C24H41N11O4S — CID 167249273

About 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide

2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (PubChem CID 167249273) has the molecular formula C24H41N11O4S and a molecular weight of 579.73 g/mol. Its IUPAC name is 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• PubChem CID: 167249273
• Molecular Formula: C24H41N11O4S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.31
• IUPAC Name: 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
• SMILES: NNC(=S)Nc1ccc(CC2CN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CCN2CC(N)=O)cc1
• InChI: InChI=1S/C24H41N11O4S/c25-20(36)13-32-5-6-33(14-21(26)37)9-10-35(16-23(28)39)19(12-34(8-7-32)15-22(27)38)11-17-1-3-18(4-2-17)30-24(40)31-29/h1-4,19H,5-16,29H2,(H2,25,36)(H2,26,37)(H2,27,38)(H2,28,39)(H2,30,31,40)
• InChIKey: MIQLRPOJVLPSSF-UHFFFAOYSA-N
• XLogP: -4.08
• TPSA: 235.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	-4.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The IUPAC name of 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide (CID 167249273) is 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide.

What is the SMILES notation for 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The canonical SMILES for 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is NNC(=S)Nc1ccc(CC2CN(CC(N)=O)CCN(CC(N)=O)CCN(CC(N)=O)CCN2CC(N)=O)cc1.

What is the InChIKey of 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

The InChIKey is MIQLRPOJVLPSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N11O4S/c25-20(36)13-32-5-6-33(14-21(26)37)9-10-35(16-23(28)39)19(12-34(8-7-32)15-22(27)38)11-17-1-3-18(4-2-17)30-24(40)31-29/h1-4,19H,5-16,29H2,(H2,25,36)(H2,26,37)(H2,27,38)(H2,28,39)(H2,30,31,40).

What are the key properties of 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide?

2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide has a molecular weight of 579.73 g/mol, XLogP of -4.08, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide is sourced from PubChem (CID 167249273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).