[(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea

C20H25N3OS — CID 118728261

IUPAC[(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea
SMILESC/C(CCc1ccc(OCCCc2ccccc2)cc1)=N\NC(N)=S
InChIInChI=1S/C20H25N3OS/c1-16(22-23-20(21)25)9-10-18-11-13-19(14-12-18)24-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,11-14H,5,8-10,15H2,1H3,(H3,21,23,25)/b22-16+
InChIKeyUJJKRKPNUPEOHD-CJLVFECKSA-N
MW355.51 g/mol
LogP3.84
Rot. Bonds9

About [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea

[(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea (PubChem CID 118728261) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea
PubChem CID118728261
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name[(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea
SMILESC/C(CCc1ccc(OCCCc2ccccc2)cc1)=N\NC(N)=S
InChIInChI=1S/C20H25N3OS/c1-16(22-23-20(21)25)9-10-18-11-13-19(14-12-18)24-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,11-14H,5,8-10,15H2,1H3,(H3,21,23,25)/b22-16+
InChIKeyUJJKRKPNUPEOHD-CJLVFECKSA-N
XLogP3.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea?
The IUPAC name of [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea (CID 118728261) is [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea.
What is the SMILES notation for [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea?
The canonical SMILES for [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea is C/C(CCc1ccc(OCCCc2ccccc2)cc1)=N\NC(N)=S.
What is the InChIKey of [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea?
The InChIKey is UJJKRKPNUPEOHD-CJLVFECKSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16(22-23-20(21)25)9-10-18-11-13-19(14-12-18)24-15-5-8-17-6-3-2-4-7-17/h2-4,6-7,11-14H,5,8-10,15H2,1H3,(H3,21,23,25)/b22-16+.
What are the key properties of [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea?
[(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea has a molecular weight of 355.51 g/mol, XLogP of 3.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-(3-phenylpropoxy)phenyl]butan-2-ylideneamino]thiourea is sourced from PubChem (CID 118728261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).