1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine

C13H22N4O3S — CID 70398920

IUPAC1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1ccc(CSCCN(C)C(N)=C[N+](=O)[O-])o1
InChIInChI=1S/C13H22N4O3S/c1-15(2)8-11-4-5-12(20-11)10-21-7-6-16(3)13(14)9-17(18)19/h4-5,9H,6-8,10,14H2,1-3H3
InChIKeyQMQAJVTVGIUPJS-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.54
Rot. Bonds9

About 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine

1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine (PubChem CID 70398920) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
PubChem CID70398920
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
SMILESCN(C)Cc1ccc(CSCCN(C)C(N)=C[N+](=O)[O-])o1
InChIInChI=1S/C13H22N4O3S/c1-15(2)8-11-4-5-12(20-11)10-21-7-6-16(3)13(14)9-17(18)19/h4-5,9H,6-8,10,14H2,1-3H3
InChIKeyQMQAJVTVGIUPJS-UHFFFAOYSA-N
XLogP1.54
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine (CID 70398920) is 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine is CN(C)Cc1ccc(CSCCN(C)C(N)=C[N+](=O)[O-])o1.
What is the InChIKey of 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine?
The InChIKey is QMQAJVTVGIUPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-15(2)8-11-4-5-12(20-11)10-21-7-6-16(3)13(14)9-17(18)19/h4-5,9H,6-8,10,14H2,1-3H3.
What are the key properties of 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine?
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine has a molecular weight of 314.41 g/mol, XLogP of 1.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 70398920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).