1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea

C8H14N4O2S — CID 173343831

IUPAC1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea
SMILESCCCCNC(=O)N/N=C1\NC(=O)CS1
InChIInChI=1S/C8H14N4O2S/c1-2-3-4-9-7(14)11-12-8-10-6(13)5-15-8/h2-5H2,1H3,(H2,9,11,14)(H,10,12,13)
InChIKeyRDCKRCBXCGDXBZ-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.22
Rot. Bonds4

About 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea

1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea (PubChem CID 173343831) has the molecular formula C8H14N4O2S and a molecular weight of 230.29 g/mol. Its IUPAC name is 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea.

Molecular Properties

Compound Name1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea
PubChem CID173343831
Molecular FormulaC8H14N4O2S
Molecular Weight230.29 g/mol
Exact Mass230.08
IUPAC Name1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea
SMILESCCCCNC(=O)N/N=C1\NC(=O)CS1
InChIInChI=1S/C8H14N4O2S/c1-2-3-4-9-7(14)11-12-8-10-6(13)5-15-8/h2-5H2,1H3,(H2,9,11,14)(H,10,12,13)
InChIKeyRDCKRCBXCGDXBZ-UHFFFAOYSA-N
XLogP0.22
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-(4-chlorophenyl)-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea
CID 173343875
1-butyl-3-(methylideneamino)urea
CID 6712820
2-hydroxy-N-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]benzamide
CID 135399110
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
(2E)-2-[(Z)-pentan-2-ylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 137100903
2-ethoxy-N-(4-oxo-1,3-thiazolidin-2-ylidene)acetamide
CID 137194848
1-butyl-3-octylurea
CID 17269600
1-butyl-3-methylurea;hydrochloride
CID 20501295
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-butylurea
CID 115456919
1-butyl-3-[(1-ethylcyclobutyl)methyl]urea
CID 103740930
1-butyl-3-(3-oxocyclohexen-1-yl)urea
CID 154390223
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea?
The IUPAC name of 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea (CID 173343831) is 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea.
What is the SMILES notation for 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea?
The canonical SMILES for 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea is CCCCNC(=O)N/N=C1\NC(=O)CS1.
What is the InChIKey of 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea?
The InChIKey is RDCKRCBXCGDXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O2S/c1-2-3-4-9-7(14)11-12-8-10-6(13)5-15-8/h2-5H2,1H3,(H2,9,11,14)(H,10,12,13).
What are the key properties of 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea?
1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea has a molecular weight of 230.29 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(E)-(4-oxo-1,3-thiazolidin-2-ylidene)amino]urea is sourced from PubChem (CID 173343831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).