4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine

C21H33N5O4S2 — CID 70537264

IUPAC4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine
SMILESCNCc1ccc(CSCCNC(N)=C(CCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1
InChIInChI=1S/C21H33N5O4S2/c1-23-12-16-4-6-18(29-16)15-32-11-9-24-21(22)20(26(27)28)8-10-31-14-19-7-5-17(30-19)13-25(2)3/h4-7,23-24H,8-15,22H2,1-3H3
InChIKeyYEDVDUVIFPUETA-UHFFFAOYSA-N
MW483.66 g/mol
LogP3.20
Rot. Bonds16

About 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine

4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine (PubChem CID 70537264) has the molecular formula C21H33N5O4S2 and a molecular weight of 483.66 g/mol. Its IUPAC name is 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine.

Molecular Properties

Compound Name4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine
PubChem CID70537264
Molecular FormulaC21H33N5O4S2
Molecular Weight483.66 g/mol
Exact Mass483.20
IUPAC Name4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine
SMILESCNCc1ccc(CSCCNC(N)=C(CCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1
InChIInChI=1S/C21H33N5O4S2/c1-23-12-16-4-6-18(29-16)15-32-11-9-24-21(22)20(26(27)28)8-10-31-14-19-7-5-17(30-19)13-25(2)3/h4-7,23-24H,8-15,22H2,1-3H3
InChIKeyYEDVDUVIFPUETA-UHFFFAOYSA-N
XLogP3.20
TPSA122.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine?
The IUPAC name of 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine (CID 70537264) is 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine.
What is the SMILES notation for 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine?
The canonical SMILES for 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine is CNCc1ccc(CSCCNC(N)=C(CCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1.
What is the InChIKey of 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine?
The InChIKey is YEDVDUVIFPUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4S2/c1-23-12-16-4-6-18(29-16)15-32-11-9-24-21(22)20(26(27)28)8-10-31-14-19-7-5-17(30-19)13-25(2)3/h4-7,23-24H,8-15,22H2,1-3H3.
What are the key properties of 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine?
4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine has a molecular weight of 483.66 g/mol, XLogP of 3.20, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitrobut-1-ene-1,1-diamine is sourced from PubChem (CID 70537264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).