1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide

C19H18N6O6S2 — CID 10163426

IUPAC1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide
SMILESCN(NC(=O)CC(=O)NN(C)C(=S)c1ccc([N+](=O)[O-])cc1)C(=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N6O6S2/c1-22(18(32)12-3-7-14(8-4-12)24(28)29)20-16(26)11-17(27)21-23(2)19(33)13-5-9-15(10-6-13)25(30)31/h3-10H,11H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyNEMXUGOJGKLMKE-UHFFFAOYSA-N
MW490.52 g/mol
LogP1.87
Rot. Bonds6

About 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide

1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide (PubChem CID 10163426) has the molecular formula C19H18N6O6S2 and a molecular weight of 490.52 g/mol. Its IUPAC name is 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide.

Molecular Properties

Compound Name1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide
PubChem CID10163426
Molecular FormulaC19H18N6O6S2
Molecular Weight490.52 g/mol
Exact Mass490.07
IUPAC Name1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide
SMILESCN(NC(=O)CC(=O)NN(C)C(=S)c1ccc([N+](=O)[O-])cc1)C(=S)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H18N6O6S2/c1-22(18(32)12-3-7-14(8-4-12)24(28)29)20-16(26)11-17(27)21-23(2)19(33)13-5-9-15(10-6-13)25(30)31/h3-10H,11H2,1-2H3,(H,20,26)(H,21,27)
InChIKeyNEMXUGOJGKLMKE-UHFFFAOYSA-N
XLogP1.87
TPSA150.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide?
The IUPAC name of 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide (CID 10163426) is 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide.
What is the SMILES notation for 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide?
The canonical SMILES for 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide is CN(NC(=O)CC(=O)NN(C)C(=S)c1ccc([N+](=O)[O-])cc1)C(=S)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide?
The InChIKey is NEMXUGOJGKLMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N6O6S2/c1-22(18(32)12-3-7-14(8-4-12)24(28)29)20-16(26)11-17(27)21-23(2)19(33)13-5-9-15(10-6-13)25(30)31/h3-10H,11H2,1-2H3,(H,20,26)(H,21,27).
What are the key properties of 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide?
1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide has a molecular weight of 490.52 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',3-N'-dimethyl-1-N',3-N'-bis(4-nitrobenzenecarbothioyl)propanedihydrazide is sourced from PubChem (CID 10163426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).