[(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea

C13H19N3OS — CID 118728251

IUPAC[(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea
SMILESCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C13H19N3OS/c1-3-17-12-8-6-11(7-9-12)5-4-10(2)15-16-13(14)18/h6-9H,3-5H2,1-2H3,(H3,14,16,18)/b15-10+
InChIKeyPMPKHPFXAIZBOG-XNTDXEJSSA-N
MW265.38 g/mol
LogP2.23
Rot. Bonds6

About [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea

[(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea (PubChem CID 118728251) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea
PubChem CID118728251
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name[(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea
SMILESCCOc1ccc(CC/C(C)=N/NC(N)=S)cc1
InChIInChI=1S/C13H19N3OS/c1-3-17-12-8-6-11(7-9-12)5-4-10(2)15-16-13(14)18/h6-9H,3-5H2,1-2H3,(H3,14,16,18)/b15-10+
InChIKeyPMPKHPFXAIZBOG-XNTDXEJSSA-N
XLogP2.23
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

Sri-224
CID 9561005
4-Ethoxybenzaldehyde thiosemicarbazone
CID 9562988
5,6-Bis-(4-methoxyphenyl)-1,2,4-triazin-3-thione
CID 4260036
Anisaldehyde, thiosemicarbazone
CID 6864775
Benzaldehyde, p-isopropoxy-, 3-thiosemicarbazone
CID 5331382
5-(4-Ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 873479
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 44315200
5-[4-(Prop-2-en-1-yloxy)phenyl]-1,3,4-oxadiazole-2-thiol
CID 3100742
2-(6-fluoro-3,4-dihydro-2H-chromen-4-yliden)hydrazine-1-carbothioamide
CID 9580663
5-(4-Methoxybenzyl)-1,3,4-thiadiazole-2-thiol
CID 684731
[(E)-(4-phenoxyphenyl)methyleneamino]thiourea
CID 9622473
(1E)-1-(3-phenoxyphenyl)ethan-1-one thiosemicarbazone
CID 11266125

Frequently Asked Questions

What is the IUPAC name of [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea (CID 118728251) is [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea is CCOc1ccc(CC/C(C)=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea?
The InChIKey is PMPKHPFXAIZBOG-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-3-17-12-8-6-11(7-9-12)5-4-10(2)15-16-13(14)18/h6-9H,3-5H2,1-2H3,(H3,14,16,18)/b15-10+.
What are the key properties of [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea?
[(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea has a molecular weight of 265.38 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-(4-ethoxyphenyl)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 118728251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).