(Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine

C9H13FN4O2S — CID 67534518

IUPAC(Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1cnc(F)s1)/C(=C\[N+](=O)[O-])NC
InChIInChI=1S/C9H13FN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3/b8-6-
InChIKeySLUNZPBIVKARID-VURMDHGXSA-N
MW260.29 g/mol
LogP1.40
Rot. Bonds6

About (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine

(Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine (PubChem CID 67534518) has the molecular formula C9H13FN4O2S and a molecular weight of 260.29 g/mol. Its IUPAC name is (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine.

Molecular Properties

Compound Name(Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
PubChem CID67534518
Molecular FormulaC9H13FN4O2S
Molecular Weight260.29 g/mol
Exact Mass260.07
IUPAC Name(Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine
SMILESCCN(Cc1cnc(F)s1)/C(=C\[N+](=O)[O-])NC
InChIInChI=1S/C9H13FN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3/b8-6-
InChIKeySLUNZPBIVKARID-VURMDHGXSA-N
XLogP1.40
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The IUPAC name of (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine (CID 67534518) is (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine.
What is the SMILES notation for (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The canonical SMILES for (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine is CCN(Cc1cnc(F)s1)/C(=C\[N+](=O)[O-])NC.
What is the InChIKey of (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
The InChIKey is SLUNZPBIVKARID-VURMDHGXSA-N. The full InChI is InChI=1S/C9H13FN4O2S/c1-3-13(8(11-2)6-14(15)16)5-7-4-12-9(10)17-7/h4,6,11H,3,5H2,1-2H3/b8-6-.
What are the key properties of (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine?
(Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine has a molecular weight of 260.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N'-ethyl-1-N'-[(2-fluoro-1,3-thiazol-5-yl)methyl]-1-N-methyl-2-nitroethene-1,1-diamine is sourced from PubChem (CID 67534518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).