N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

C31H42N10O4S2 — CID 57346994

About N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide (PubChem CID 57346994) has the molecular formula C31H42N10O4S2 and a molecular weight of 682.88 g/mol. Its IUPAC name is N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
• PubChem CID: 57346994
• Molecular Formula: C31H42N10O4S2
• Molecular Weight: 682.88 g/mol
• Exact Mass: 682.28
• IUPAC Name: N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide
• SMILES: CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N(CCN)C(N)=S(C(=S)NCCN)c4ccc(N)cc4)cc3)nc2n(CCC)c1=O
• InChI: InChI=1S/C31H42N10O4S2/c1-3-16-40-27-25(28(43)41(17-4-2)31(40)44)37-26(38-27)20-5-9-22(10-6-20)45-19-24(42)39(18-14-33)29(35)47(30(46)36-15-13-32)23-11-7-21(34)8-12-23/h5-12H,3-4,13-19,32-35H2,1-2H3,(H,36,46)(H,37,38)
• InChIKey: IPGNMUZJHQQUHW-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 218.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.88
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?

The IUPAC name of N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide (CID 57346994) is N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide.

What is the SMILES notation for N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?

The canonical SMILES for N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide is CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)N(CCN)C(N)=S(C(=S)NCCN)c4ccc(N)cc4)cc3)nc2n(CCC)c1=O.

What is the InChIKey of N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?

The InChIKey is IPGNMUZJHQQUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N10O4S2/c1-3-16-40-27-25(28(43)41(17-4-2)31(40)44)37-26(38-27)20-5-9-22(10-6-20)45-19-24(42)39(18-14-33)29(35)47(30(46)36-15-13-32)23-11-7-21(34)8-12-23/h5-12H,3-4,13-19,32-35H2,1-2H3,(H,36,46)(H,37,38).

What are the key properties of N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide?

N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide has a molecular weight of 682.88 g/mol, XLogP of 1.33, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[amino-[2-aminoethylcarbamothioyl-(4-aminophenyl)-λ4-sulfanylidene]methyl]-N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide is sourced from PubChem (CID 57346994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).