4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide

C15H20N6O2S — CID 6223267

IUPAC4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide
SMILESCN1CCN(C(=O)/C(=N\Nc2ccc(C(N)=O)cc2)C(N)=S)CC1
InChIInChI=1S/C15H20N6O2S/c1-20-6-8-21(9-7-20)15(23)12(14(17)24)19-18-11-4-2-10(3-5-11)13(16)22/h2-5,18H,6-9H2,1H3,(H2,16,22)(H2,17,24)/b19-12-
InChIKeyLMGJMWVHJWXGSB-UNOMPAQXSA-N
MW348.43 g/mol
LogP-0.39
Rot. Bonds5

About 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide

4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide (PubChem CID 6223267) has the molecular formula C15H20N6O2S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide.

Molecular Properties

Compound Name4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide
PubChem CID6223267
Molecular FormulaC15H20N6O2S
Molecular Weight348.43 g/mol
Exact Mass348.14
IUPAC Name4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide
SMILESCN1CCN(C(=O)/C(=N\Nc2ccc(C(N)=O)cc2)C(N)=S)CC1
InChIInChI=1S/C15H20N6O2S/c1-20-6-8-21(9-7-20)15(23)12(14(17)24)19-18-11-4-2-10(3-5-11)13(16)22/h2-5,18H,6-9H2,1H3,(H2,16,22)(H2,17,24)/b19-12-
InChIKeyLMGJMWVHJWXGSB-UNOMPAQXSA-N
XLogP-0.39
TPSA117.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide?
The IUPAC name of 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide (CID 6223267) is 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide.
What is the SMILES notation for 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide?
The canonical SMILES for 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide is CN1CCN(C(=O)/C(=N\Nc2ccc(C(N)=O)cc2)C(N)=S)CC1.
What is the InChIKey of 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide?
The InChIKey is LMGJMWVHJWXGSB-UNOMPAQXSA-N. The full InChI is InChI=1S/C15H20N6O2S/c1-20-6-8-21(9-7-20)15(23)12(14(17)24)19-18-11-4-2-10(3-5-11)13(16)22/h2-5,18H,6-9H2,1H3,(H2,16,22)(H2,17,24)/b19-12-.
What are the key properties of 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide?
4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide has a molecular weight of 348.43 g/mol, XLogP of -0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[1-amino-3-(4-methylpiperazin-1-yl)-3-oxo-1-sulfanylidenepropan-2-ylidene]hydrazinyl]benzamide is sourced from PubChem (CID 6223267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).