N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide

C15H26N4O4S — CID 56979257

IUPACN'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCOCc1cc(CSCC/N=C(\N)C(C)[N+](=O)[O-])oc1CN(C)C
InChIInChI=1S/C15H26N4O4S/c1-11(19(20)21)15(16)17-5-6-24-10-13-7-12(9-22-4)14(23-13)8-18(2)3/h7,11H,5-6,8-10H2,1-4H3,(H2,16,17)
InChIKeyFOLXJYCMXYBNIK-UHFFFAOYSA-N
MW358.46 g/mol
LogP1.74
Rot. Bonds11

About N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide

N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (PubChem CID 56979257) has the molecular formula C15H26N4O4S and a molecular weight of 358.46 g/mol. Its IUPAC name is N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.

Molecular Properties

Compound NameN'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
PubChem CID56979257
Molecular FormulaC15H26N4O4S
Molecular Weight358.46 g/mol
Exact Mass358.17
IUPAC NameN'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
SMILESCOCc1cc(CSCC/N=C(\N)C(C)[N+](=O)[O-])oc1CN(C)C
InChIInChI=1S/C15H26N4O4S/c1-11(19(20)21)15(16)17-5-6-24-10-13-7-12(9-22-4)14(23-13)8-18(2)3/h7,11H,5-6,8-10H2,1-4H3,(H2,16,17)
InChIKeyFOLXJYCMXYBNIK-UHFFFAOYSA-N
XLogP1.74
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[2-[[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide
CID 57309109
2-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-methyl-1-methylsulfonylguanidine
CID 20570913
1-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroguanidine
CID 173433557
1-N'-[2-[[5-[(dimethylamino)methyl]-4-propan-2-ylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70544882
1-[5-[2-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-4-methylfuran-2-yl]-N,N-dimethylmethanamine
CID 135849639
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,2,3-tricarboxylate
CID 161171179
1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N'-methyl-2-nitroethene-1,1-diamine
CID 70398920
N'-[3-[3-[2-(dimethylamino)ethyl]phenoxy]propyl]-2-nitropropanimidamide
CID 57136214
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N'-[[4-(2-methoxyethoxy)phenyl]methyl]-2-nitroethanimidamide
CID 54464719
N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
CID 70514260
methyl N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-N-(4-methylphenyl)sulfonylcarbamimidothioate
CID 134132168
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 21283053

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The IUPAC name of N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide (CID 56979257) is N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide.
What is the SMILES notation for N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The canonical SMILES for N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is COCc1cc(CSCC/N=C(\N)C(C)[N+](=O)[O-])oc1CN(C)C.
What is the InChIKey of N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
The InChIKey is FOLXJYCMXYBNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4S/c1-11(19(20)21)15(16)17-5-6-24-10-13-7-12(9-22-4)14(23-13)8-18(2)3/h7,11H,5-6,8-10H2,1-4H3,(H2,16,17).
What are the key properties of N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide?
N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide has a molecular weight of 358.46 g/mol, XLogP of 1.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-[(dimethylamino)methyl]-4-(methoxymethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitropropanimidamide is sourced from PubChem (CID 56979257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).