2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide

C19H30N6O4S2 — CID 10389990

IUPAC2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide
SMILESCCCN1C(=O)CS/C1=N/NC(=O)C(C(=O)N/N=C1/SCC(=O)N1CCC)C(C)CC
InChIInChI=1S/C19H30N6O4S2/c1-5-8-24-13(26)10-30-18(24)22-20-16(28)15(12(4)7-3)17(29)21-23-19-25(9-6-2)14(27)11-31-19/h12,15H,5-11H2,1-4H3,(H,20,28)(H,21,29)/b22-18+,23-19+
InChIKeyQCISXFYSLNDBHX-DPIBHUQISA-N
MW470.62 g/mol
LogP1.39
Rot. Bonds10

About 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide

2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide (PubChem CID 10389990) has the molecular formula C19H30N6O4S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide.

Molecular Properties

Compound Name2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide
PubChem CID10389990
Molecular FormulaC19H30N6O4S2
Molecular Weight470.62 g/mol
Exact Mass470.18
IUPAC Name2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide
SMILESCCCN1C(=O)CS/C1=N/NC(=O)C(C(=O)N/N=C1/SCC(=O)N1CCC)C(C)CC
InChIInChI=1S/C19H30N6O4S2/c1-5-8-24-13(26)10-30-18(24)22-20-16(28)15(12(4)7-3)17(29)21-23-19-25(9-6-2)14(27)11-31-19/h12,15H,5-11H2,1-4H3,(H,20,28)(H,21,29)/b22-18+,23-19+
InChIKeyQCISXFYSLNDBHX-DPIBHUQISA-N
XLogP1.39
TPSA123.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 46238241
2-(2-methylphenyl)imino-3-propyl-1,3-thiazolidin-4-one
CID 46238238
N'-butan-2-yl-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]oxamide
CID 108505526
2-hydroxy-N-[(Z)-[4-oxo-3-(2-phenylethyl)-1,3-thiazolidin-2-ylidene]amino]-2,2-diphenylacetamide
CID 14984002
1-methyl-3-[(Z)-(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]thiourea
CID 5487510
2-bromo-N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]acetamide
CID 63679671
methyl 4-(2,4-dioxo-1,3-thiazolidin-3-yl)butanoate
CID 43378323
3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 13321106
2-butan-2-ylpropanedihydrazide
CID 15253260
methyl 4-[(3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene)amino]benzoate
CID 3151894
1-[(4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene)amino]-3-prop-1-ynylthiourea
CID 54168787
2-(2-oxochromen-6-yl)imino-3-propyl-1,3-thiazolidin-4-one
CID 44586624

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide?
The IUPAC name of 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide (CID 10389990) is 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide.
What is the SMILES notation for 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide?
The canonical SMILES for 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide is CCCN1C(=O)CS/C1=N/NC(=O)C(C(=O)N/N=C1/SCC(=O)N1CCC)C(C)CC.
What is the InChIKey of 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide?
The InChIKey is QCISXFYSLNDBHX-DPIBHUQISA-N. The full InChI is InChI=1S/C19H30N6O4S2/c1-5-8-24-13(26)10-30-18(24)22-20-16(28)15(12(4)7-3)17(29)21-23-19-25(9-6-2)14(27)11-31-19/h12,15H,5-11H2,1-4H3,(H,20,28)(H,21,29)/b22-18+,23-19+.
What are the key properties of 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide?
2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide has a molecular weight of 470.62 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-N,N'-bis[(E)-(4-oxo-3-propyl-1,3-thiazolidin-2-ylidene)amino]propanediamide is sourced from PubChem (CID 10389990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).