methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate

C21H25N3O2S — CID 9350453

IUPACmethyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-26-20(25)10-6-3-7-15-22-21(27)24-23-16-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H2,22,24,27)/b23-16-
InChIKeyHCMFYSHPORAUMB-KQWNVCNZSA-N
MW383.52 g/mol
LogP3.88
Rot. Bonds9

About methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate

methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate (PubChem CID 9350453) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
PubChem CID9350453
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Namemethyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H25N3O2S/c1-26-20(25)10-6-3-7-15-22-21(27)24-23-16-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H2,22,24,27)/b23-16-
InChIKeyHCMFYSHPORAUMB-KQWNVCNZSA-N
XLogP3.88
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.88
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'}

Analyze methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate with MolForge

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Related Compounds

methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345
methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350338
methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 135788193
methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
CID 23864470
methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9043037
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350470
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
CID 11940944
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate (CID 9350453) is methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C\c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The InChIKey is HCMFYSHPORAUMB-KQWNVCNZSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-26-20(25)10-6-3-7-15-22-21(27)24-23-16-17-11-13-19(14-12-17)18-8-4-2-5-9-18/h2,4-5,8-9,11-14,16H,3,6-7,10,15H2,1H3,(H2,22,24,27)/b23-16-.
What are the key properties of methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate has a molecular weight of 383.52 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 9350453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).