[(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea

C13H19N3O2S — CID 46211019

IUPAC[(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea
SMILESCOCCCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C13H19N3O2S/c1-17-8-2-3-9-18-12-6-4-11(5-7-12)10-15-16-13(14)19/h4-7,10H,2-3,8-9H2,1H3,(H3,14,16,19)/b15-10+
InChIKeyNZFACTSTTRARGX-XNTDXEJSSA-N
MW281.38 g/mol
LogP1.66
Rot. Bonds8

About [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea

[(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea (PubChem CID 46211019) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea
PubChem CID46211019
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name[(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea
SMILESCOCCCCOc1ccc(/C=N/NC(N)=S)cc1
InChIInChI=1S/C13H19N3O2S/c1-17-8-2-3-9-18-12-6-4-11(5-7-12)10-15-16-13(14)19/h4-7,10H,2-3,8-9H2,1H3,(H3,14,16,19)/b15-10+
InChIKeyNZFACTSTTRARGX-XNTDXEJSSA-N
XLogP1.66
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.66
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-(4-methoxybutoxy)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea (CID 46211019) is [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea is COCCCCOc1ccc(/C=N/NC(N)=S)cc1.
What is the InChIKey of [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea?
The InChIKey is NZFACTSTTRARGX-XNTDXEJSSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-17-8-2-3-9-18-12-6-4-11(5-7-12)10-15-16-13(14)19/h4-7,10H,2-3,8-9H2,1H3,(H3,14,16,19)/b15-10+.
What are the key properties of [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea?
[(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea has a molecular weight of 281.38 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-(4-methoxybutoxy)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 46211019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).