N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine

C13H21N3O3S2 — CID 70514260

IUPACN,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
SMILESCSC(=C[N+](=O)[O-])NCCSCc1oc(N(C)C)cc1C
InChIInChI=1S/C13H21N3O3S2/c1-10-7-13(15(2)3)19-11(10)9-21-6-5-14-12(20-4)8-16(17)18/h7-8,14H,5-6,9H2,1-4H3
InChIKeyHEBUQMCLKGGCLR-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.92
Rot. Bonds9

About N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine

N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine (PubChem CID 70514260) has the molecular formula C13H21N3O3S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine.

Molecular Properties

Compound NameN,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
PubChem CID70514260
Molecular FormulaC13H21N3O3S2
Molecular Weight331.46 g/mol
Exact Mass331.10
IUPAC NameN,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
SMILESCSC(=C[N+](=O)[O-])NCCSCc1oc(N(C)C)cc1C
InChIInChI=1S/C13H21N3O3S2/c1-10-7-13(15(2)3)19-11(10)9-21-6-5-14-12(20-4)8-16(17)18/h7-8,14H,5-6,9H2,1-4H3
InChIKeyHEBUQMCLKGGCLR-UHFFFAOYSA-N
XLogP2.92
TPSA71.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.92
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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Related Compounds

(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 20559411
[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol
CID 70401206
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
bismuth;1-N'-[2-[[5-[(dimethylamino)methyl]-4-methylfuran-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine;2-hydroxypropane-1,1,2-tricarboxylate
CID 173364271
(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
(Z)-N-[2-(1,3-dioxolan-2-yl)ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 142086855
(E)-N-[2-(4-fluorophenyl)ethyl]-1-methylsulfanyl-2-nitroethenamine
CID 154723314
(E)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-N-methyl-2-nitroethenamine oxide
CID 91873244
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
3-[3-[(dimethylamino)methyl]phenoxy]-N-(1-methylsulfanyl-2-nitroethenyl)propan-1-amine
CID 70538402
(E)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)-4-phenylfuran-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 20570917

Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine?
The IUPAC name of N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine (CID 70514260) is N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine.
What is the SMILES notation for N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine?
The canonical SMILES for N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine is CSC(=C[N+](=O)[O-])NCCSCc1oc(N(C)C)cc1C.
What is the InChIKey of N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine?
The InChIKey is HEBUQMCLKGGCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S2/c1-10-7-13(15(2)3)19-11(10)9-21-6-5-14-12(20-4)8-16(17)18/h7-8,14H,5-6,9H2,1-4H3.
What are the key properties of N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine?
N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine has a molecular weight of 331.46 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine is sourced from PubChem (CID 70514260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).