methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate

C17H25N3O2S — CID 9350470

IUPACmethyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc(C)cc1C
InChIInChI=1S/C17H25N3O2S/c1-13-8-9-15(14(2)11-13)12-19-20-17(23)18-10-6-4-5-7-16(21)22-3/h8-9,11-12H,4-7,10H2,1-3H3,(H2,18,20,23)/b19-12-
InChIKeyKIEYYTFNRLASEU-UNOMPAQXSA-N
MW335.47 g/mol
LogP2.83
Rot. Bonds8

About methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate

methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate (PubChem CID 9350470) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
PubChem CID9350470
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Namemethyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc(C)cc1C
InChIInChI=1S/C17H25N3O2S/c1-13-8-9-15(14(2)11-13)12-19-20-17(23)18-10-6-4-5-7-16(21)22-3/h8-9,11-12H,4-7,10H2,1-3H3,(H2,18,20,23)/b19-12-
InChIKeyKIEYYTFNRLASEU-UNOMPAQXSA-N
XLogP2.83
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.83
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)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate with MolForge

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Related Compounds

methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 135788193
methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350345
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350338
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
CID 11940944
methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9043037
methyl 7-[(2,4-dimethylphenyl)carbamoylamino]heptanoate
CID 75526025
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
N-(2,5-dimethylphenyl)-N'-[(4-methoxy-2-methylphenyl)methylideneamino]butanediamide
CID 4290564
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-phenylacetamide
CID 5419138
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
2-(2,4-dimethylanilino)-N-[(Z)-(2,4-dimethylphenyl)methylideneamino]acetamide
CID 5419156

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate (CID 9350470) is methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C\c1ccc(C)cc1C.
What is the InChIKey of methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The InChIKey is KIEYYTFNRLASEU-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-13-8-9-15(14(2)11-13)12-19-20-17(23)18-10-6-4-5-7-16(21)22-3/h8-9,11-12H,4-7,10H2,1-3H3,(H2,18,20,23)/b19-12-.
What are the key properties of methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate has a molecular weight of 335.47 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 9350470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).