[(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea

C14H21N3O2S — CID 46211017

IUPAC[(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea
SMILESCCCCOCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C14H21N3O2S/c1-2-3-8-18-9-10-19-13-6-4-12(5-7-13)11-16-17-14(15)20/h4-7,11H,2-3,8-10H2,1H3,(H3,15,17,20)/b16-11+
InChIKeyVCXJLDOMUBTRTO-LFIBNONCSA-N
MW295.41 g/mol
LogP2.05
Rot. Bonds9

About [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea

[(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea (PubChem CID 46211017) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea
PubChem CID46211017
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name[(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea
SMILESCCCCOCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C14H21N3O2S/c1-2-3-8-18-9-10-19-13-6-4-12(5-7-13)11-16-17-14(15)20/h4-7,11H,2-3,8-10H2,1H3,(H3,15,17,20)/b16-11+
InChIKeyVCXJLDOMUBTRTO-LFIBNONCSA-N
XLogP2.05
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.05
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea (CID 46211017) is [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea is CCCCOCCOc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea?
The InChIKey is VCXJLDOMUBTRTO-LFIBNONCSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-2-3-8-18-9-10-19-13-6-4-12(5-7-13)11-16-17-14(15)20/h4-7,11H,2-3,8-10H2,1H3,(H3,15,17,20)/b16-11+.
What are the key properties of [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea?
[(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea has a molecular weight of 295.41 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(2-butoxyethoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 46211017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).