(E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

C12H19N5O2S2 — CID 50878403

IUPAC(E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1c(C)nc2n1CCS2
InChIInChI=1S/C12H19N5O2S2/c1-9-10(16-4-6-21-12(16)15-9)8-20-5-3-14-11(13-2)7-17(18)19/h7,13-14H,3-6,8H2,1-2H3/b11-7+
InChIKeyVVAMDADBSGZTDS-YRNVUSSQSA-N
MW329.45 g/mol
LogP1.42
Rot. Bonds8

About (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine

(E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (PubChem CID 50878403) has the molecular formula C12H19N5O2S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
PubChem CID50878403
Molecular FormulaC12H19N5O2S2
Molecular Weight329.45 g/mol
Exact Mass329.10
IUPAC Name(E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine
SMILESCN/C(=C\[N+](=O)[O-])NCCSCc1c(C)nc2n1CCS2
InChIInChI=1S/C12H19N5O2S2/c1-9-10(16-4-6-21-12(16)15-9)8-20-5-3-14-11(13-2)7-17(18)19/h7,13-14H,3-6,8H2,1-2H3/b11-7+
InChIKeyVVAMDADBSGZTDS-YRNVUSSQSA-N
XLogP1.42
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The IUPAC name of (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine (CID 50878403) is (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine.
What is the SMILES notation for (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The canonical SMILES for (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is CN/C(=C\[N+](=O)[O-])NCCSCc1c(C)nc2n1CCS2.
What is the InChIKey of (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
The InChIKey is VVAMDADBSGZTDS-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H19N5O2S2/c1-9-10(16-4-6-21-12(16)15-9)8-20-5-3-14-11(13-2)7-17(18)19/h7,13-14H,3-6,8H2,1-2H3/b11-7+.
What are the key properties of (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine?
(E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine has a molecular weight of 329.45 g/mol, XLogP of 1.42, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-methyl-1-N'-[2-[(6-methyl-2,3-dihydroimidazo[2,1-b][1,3]thiazol-5-yl)methylsulfanyl]ethyl]-2-nitroethene-1,1-diamine is sourced from PubChem (CID 50878403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).