1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine

C17H24N4O3S — CID 88782708

IUPAC1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)CC=C)o1
InChIInChI=1S/C17H24N4O3S/c1-4-8-18-17(13-21(22)23)19-9-11-25-14-16-7-6-15(24-16)12-20(3)10-5-2/h1,5-7,13,18-19H,2,8-12,14H2,3H3
InChIKeyIQNDEMHUHOKGOG-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.02
Rot. Bonds13

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

1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (PubChem CID 88782708) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.

Molecular Properties

Compound Name1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
PubChem CID88782708
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine
SMILESC#CCNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)CC=C)o1
InChIInChI=1S/C17H24N4O3S/c1-4-8-18-17(13-21(22)23)19-9-11-25-14-16-7-6-15(24-16)12-20(3)10-5-2/h1,5-7,13,18-19H,2,8-12,14H2,3H3
InChIKeyIQNDEMHUHOKGOG-UHFFFAOYSA-N
XLogP2.02
TPSA83.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The IUPAC name of 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine (CID 88782708) is 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine.
What is the SMILES notation for 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The canonical SMILES for 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is C#CCNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)CC=C)o1.
What is the InChIKey of 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
The InChIKey is IQNDEMHUHOKGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-4-8-18-17(13-21(22)23)19-9-11-25-14-16-7-6-15(24-16)12-20(3)10-5-2/h1,5-7,13,18-19H,2,8-12,14H2,3H3.
What are the key properties of 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine?
1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine has a molecular weight of 364.47 g/mol, XLogP of 2.02, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[[5-[[methyl(prop-2-enyl)amino]methyl]furan-2-yl]methylsulfanyl]ethyl]-2-nitro-1-N'-prop-2-ynylethene-1,1-diamine is sourced from PubChem (CID 88782708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).