(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide

C16H18N2O3S2 — CID 126539506

IUPAC(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide
SMILESC/C(=N/S(=O)C(C)(C)C)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3S2/c1-11(17-23(21)16(2,3)4)12-5-6-14(13-7-8-22-10-13)15(9-12)18(19)20/h5-10H,1-4H3/b17-11-
InChIKeyQLDVAYIGBQQHLJ-BOPFTXTBSA-N
MW350.47 g/mol
LogP4.59
Rot. Bonds4

About (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide

(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide (PubChem CID 126539506) has the molecular formula C16H18N2O3S2 and a molecular weight of 350.47 g/mol. Its IUPAC name is (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide
PubChem CID126539506
Molecular FormulaC16H18N2O3S2
Molecular Weight350.47 g/mol
Exact Mass350.08
IUPAC Name(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide
SMILESC/C(=N/S(=O)C(C)(C)C)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O3S2/c1-11(17-23(21)16(2,3)4)12-5-6-14(13-7-8-22-10-13)15(9-12)18(19)20/h5-10H,1-4H3/b17-11-
InChIKeyQLDVAYIGBQQHLJ-BOPFTXTBSA-N
XLogP4.59
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide?
The IUPAC name of (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide (CID 126539506) is (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide.
What is the SMILES notation for (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide?
The canonical SMILES for (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide is C/C(=N/S(=O)C(C)(C)C)c1ccc(-c2ccsc2)c([N+](=O)[O-])c1.
What is the InChIKey of (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide?
The InChIKey is QLDVAYIGBQQHLJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C16H18N2O3S2/c1-11(17-23(21)16(2,3)4)12-5-6-14(13-7-8-22-10-13)15(9-12)18(19)20/h5-10H,1-4H3/b17-11-.
What are the key properties of (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide?
(NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide has a molecular weight of 350.47 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-2-methyl-N-[1-(3-nitro-4-thiophen-3-ylphenyl)ethylidene]propane-2-sulfinamide is sourced from PubChem (CID 126539506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).