1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione

C13H20N4O3S — CID 88614300

IUPAC1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione
SMILESCNC(=C[N+](=O)[O-])NCCC(=S)c1ccc(CN(C)C)o1
InChIInChI=1S/C13H20N4O3S/c1-14-13(9-17(18)19)15-7-6-12(21)11-5-4-10(20-11)8-16(2)3/h4-5,9,14-15H,6-8H2,1-3H3
InChIKeyBRKFISJLHIDKBA-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.33
Rot. Bonds9

About 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione

1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione (PubChem CID 88614300) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione.

Molecular Properties

Compound Name1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione
PubChem CID88614300
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione
SMILESCNC(=C[N+](=O)[O-])NCCC(=S)c1ccc(CN(C)C)o1
InChIInChI=1S/C13H20N4O3S/c1-14-13(9-17(18)19)15-7-6-12(21)11-5-4-10(20-11)8-16(2)3/h4-5,9,14-15H,6-8H2,1-3H3
InChIKeyBRKFISJLHIDKBA-UHFFFAOYSA-N
XLogP1.33
TPSA83.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione?
The IUPAC name of 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione (CID 88614300) is 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione.
What is the SMILES notation for 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione?
The canonical SMILES for 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione is CNC(=C[N+](=O)[O-])NCCC(=S)c1ccc(CN(C)C)o1.
What is the InChIKey of 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione?
The InChIKey is BRKFISJLHIDKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-14-13(9-17(18)19)15-7-6-12(21)11-5-4-10(20-11)8-16(2)3/h4-5,9,14-15H,6-8H2,1-3H3.
What are the key properties of 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione?
1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione has a molecular weight of 312.40 g/mol, XLogP of 1.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(dimethylamino)methyl]furan-2-yl]-3-[[1-(methylamino)-2-nitroethenyl]amino]propane-1-thione is sourced from PubChem (CID 88614300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).