1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine

C16H24N4O3S — CID 88783920

About 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine

1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (PubChem CID 88783920) has the molecular formula C16H24N4O3S and a molecular weight of 352.46 g/mol. Its IUPAC name is 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.

Molecular Properties

• Compound Name: 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
• PubChem CID: 88783920
• Molecular Formula: C16H24N4O3S
• Molecular Weight: 352.46 g/mol
• Exact Mass: 352.16
• IUPAC Name: 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
• SMILES: C#CCNC(=C[N+](=O)[O-])NCCSCCc1ccc(CN(C)C)o1
• InChI: InChI=1S/C16H24N4O3S/c1-4-8-17-16(13-20(21)22)18-9-11-24-10-7-14-5-6-15(23-14)12-19(2)3/h1,5-6,13,17-18H,7-12H2,2-3H3
• InChIKey: QEDSVPAFVRAXPK-UHFFFAOYSA-N
• XLogP: 1.50
• TPSA: 83.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.46
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?

The IUPAC name of 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (CID 88783920) is 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.

What is the SMILES notation for 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?

The canonical SMILES for 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is C#CCNC(=C[N+](=O)[O-])NCCSCCc1ccc(CN(C)C)o1.

What is the InChIKey of 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?

The InChIKey is QEDSVPAFVRAXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3S/c1-4-8-17-16(13-20(21)22)18-9-11-24-10-7-14-5-6-15(23-14)12-19(2)3/h1,5-6,13,17-18H,7-12H2,2-3H3.

What are the key properties of 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?

1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine has a molecular weight of 352.46 g/mol, XLogP of 1.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[2-[2-[5-[(dimethylamino)methyl]furan-2-yl]ethylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is sourced from PubChem (CID 88783920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).