(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine

C12H19N3O3S2 — CID 20559411

IUPAC(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
SMILESCNCc1ccc(CSCCN/C(=C/[N+](=O)[O-])SC)o1
InChIInChI=1S/C12H19N3O3S2/c1-13-7-10-3-4-11(18-10)9-20-6-5-14-12(19-2)8-15(16)17/h3-4,8,13-14H,5-7,9H2,1-2H3/b12-8-
InChIKeyZXGCWSSVQVDILQ-WQLSENKSSA-N
MW317.44 g/mol
LogP2.26
Rot. Bonds10

About (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine

(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine (PubChem CID 20559411) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine.

Molecular Properties

Compound Name(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
PubChem CID20559411
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine
SMILESCNCc1ccc(CSCCN/C(=C/[N+](=O)[O-])SC)o1
InChIInChI=1S/C12H19N3O3S2/c1-13-7-10-3-4-11(18-10)9-20-6-5-14-12(19-2)8-15(16)17/h3-4,8,13-14H,5-7,9H2,1-2H3/b12-8-
InChIKeyZXGCWSSVQVDILQ-WQLSENKSSA-N
XLogP2.26
TPSA80.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
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

[5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-yl]methanol
CID 70401206
(Z)-1-N-methyl-1-N'-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
CID 3036985
1-methyl-3-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]urea
CID 23452126
5-[2-[[(E)-1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carboxylate
CID 139594610
5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-carbaldehyde
CID 85370101
N-methyl-N-[[5-[2-[[1-(methylamino)-2-nitroethenyl]amino]ethylsulfanylmethyl]furan-2-yl]methyl]nitrous amide
CID 175674039
N,N,4-trimethyl-5-[2-[(1-methylsulfanyl-2-nitroethenyl)amino]ethylsulfanylmethyl]furan-2-amine
CID 70514260
calcium;acetic acid;(Z)-1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 173157323
1-N'-[3-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]propyl]-1-N-methyl-2-nitroethene-1,1-diamine
CID 70573052
1-N-methyl-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine
CID 78302655
(E)-1-N-methyl-2-nitro-1-N'-[2-[[5-[(3-tricyclo[2.2.1.02,6]heptanylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]ethene-1,1-diamine;hydrochloride
CID 6917896
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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine?
The IUPAC name of (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine (CID 20559411) is (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine.
What is the SMILES notation for (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine?
The canonical SMILES for (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine is CNCc1ccc(CSCCN/C(=C/[N+](=O)[O-])SC)o1.
What is the InChIKey of (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine?
The InChIKey is ZXGCWSSVQVDILQ-WQLSENKSSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-13-7-10-3-4-11(18-10)9-20-6-5-14-12(19-2)8-15(16)17/h3-4,8,13-14H,5-7,9H2,1-2H3/b12-8-.
What are the key properties of (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine?
(Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine has a molecular weight of 317.44 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[2-[[5-(methylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]-1-methylsulfanyl-2-nitroethenamine is sourced from PubChem (CID 20559411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).