amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate

C17H19N3OS — CID 91899668

IUPACamino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate
SMILESCOc1ccc(/C(CCc2ccccc2)=N/N=C/SN)cc1
InChIInChI=1S/C17H19N3OS/c1-21-16-10-8-15(9-11-16)17(20-19-13-22-18)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12,18H2,1H3/b19-13+,20-17+
InChIKeyOLVASIKVJIBMFA-NJCQIAOXSA-N
MW313.43 g/mol
LogP3.67
Rot. Bonds7

About amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate

amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate (PubChem CID 91899668) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate.

Molecular Properties

Compound Nameamino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate
PubChem CID91899668
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Nameamino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate
SMILESCOc1ccc(/C(CCc2ccccc2)=N/N=C/SN)cc1
InChIInChI=1S/C17H19N3OS/c1-21-16-10-8-15(9-11-16)17(20-19-13-22-18)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12,18H2,1H3/b19-13+,20-17+
InChIKeyOLVASIKVJIBMFA-NJCQIAOXSA-N
XLogP3.67
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate?
The IUPAC name of amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate (CID 91899668) is amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate.
What is the SMILES notation for amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate?
The canonical SMILES for amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate is COc1ccc(/C(CCc2ccccc2)=N/N=C/SN)cc1.
What is the InChIKey of amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate?
The InChIKey is OLVASIKVJIBMFA-NJCQIAOXSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-21-16-10-8-15(9-11-16)17(20-19-13-22-18)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12,18H2,1H3/b19-13+,20-17+.
What are the key properties of amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate?
amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate has a molecular weight of 313.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino (1E)-N-[(E)-[1-(4-methoxyphenyl)-3-phenylpropylidene]amino]methanimidothioate is sourced from PubChem (CID 91899668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).