1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea

C13H14N4O3 — CID 177430726

IUPAC1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea
SMILESCc1ccc(/C=N/NC(=O)N/N=C/c2ccc(C)o2)o1
InChIInChI=1S/C13H14N4O3/c1-9-3-5-11(19-9)7-14-16-13(18)17-15-8-12-6-4-10(2)20-12/h3-8H,1-2H3,(H2,16,17,18)/b14-7+,15-8+
InChIKeyFVWOBPXXPJCQFN-IROCBMIISA-N
MW274.28 g/mol
LogP2.16
Rot. Bonds4

About 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea

1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea (PubChem CID 177430726) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea.

Molecular Properties

Compound Name1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea
PubChem CID177430726
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea
SMILESCc1ccc(/C=N/NC(=O)N/N=C/c2ccc(C)o2)o1
InChIInChI=1S/C13H14N4O3/c1-9-3-5-11(19-9)7-14-16-13(18)17-15-8-12-6-4-10(2)20-12/h3-8H,1-2H3,(H2,16,17,18)/b14-7+,15-8+
InChIKeyFVWOBPXXPJCQFN-IROCBMIISA-N
XLogP2.16
TPSA92.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[(5-methylfuran-2-yl)methylideneamino]urea
CID 2495861
N-[(5-methylfuran-2-yl)methylideneamino]cyclopropanecarboxamide
CID 871912
N-[(5-methylfuran-2-yl)methylideneamino]furan-2-carboxamide
CID 668435
4-hydroxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5371180
[(5-methylfuran-2-yl)methylideneamino]thiourea
CID 711000
N-[(5-methylfuran-2-yl)methylideneamino]decanamide
CID 4150457
3,5-dihydroxy-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 5397422
4-chloro-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6870894
4-acetamido-N-[(5-methylfuran-2-yl)methylideneamino]benzamide
CID 771334
2-(2-methylanilino)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]propanamide
CID 6178020
2-fluoro-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzamide
CID 6907963
N-[(Z)-(5-methylfuran-2-yl)methylideneamino]thiophene-2-carboxamide
CID 5390300

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea?
The IUPAC name of 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea (CID 177430726) is 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea.
What is the SMILES notation for 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea?
The canonical SMILES for 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea is Cc1ccc(/C=N/NC(=O)N/N=C/c2ccc(C)o2)o1.
What is the InChIKey of 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea?
The InChIKey is FVWOBPXXPJCQFN-IROCBMIISA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-3-5-11(19-9)7-14-16-13(18)17-15-8-12-6-4-10(2)20-12/h3-8H,1-2H3,(H2,16,17,18)/b14-7+,15-8+.
What are the key properties of 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea?
1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea has a molecular weight of 274.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(E)-(5-methylfuran-2-yl)methylideneamino]urea is sourced from PubChem (CID 177430726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).