methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate

C17H25N3O3S — CID 135788193

IUPACmethyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C/c1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H25N3O3S/c1-12-9-14(10-13(2)16(12)22)11-19-20-17(24)18-8-6-4-5-7-15(21)23-3/h9-11,22H,4-8H2,1-3H3,(H2,18,20,24)/b19-11+
InChIKeyUDTVOCKQCWIJPQ-YBFXNURJSA-N
MW351.47 g/mol
LogP2.54
Rot. Bonds8

About methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate

methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate (PubChem CID 135788193) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
PubChem CID135788193
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Namemethyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C/c1cc(C)c(O)c(C)c1
InChIInChI=1S/C17H25N3O3S/c1-12-9-14(10-13(2)16(12)22)11-19-20-17(24)18-8-6-4-5-7-15(21)23-3/h9-11,22H,4-8H2,1-3H3,(H2,18,20,24)/b19-11+
InChIKeyUDTVOCKQCWIJPQ-YBFXNURJSA-N
XLogP2.54
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-[[(E)-(4-hydroxy-3,5-dimethylphenyl)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-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350470
methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350338
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-pentylthiourea
CID 135725943
methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9043037
1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
CID 135460232
1-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135731072
methyl 6-[[(Z)-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]methylideneamino]carbamothioylamino]hexanoate
CID 11940944
methyl 8-[(2E)-2-benzylidenehydrazinyl]-8-oxooctanoate
CID 23864470
N-[4-[(octadecylcarbamothioylhydrazinylidene)methyl]phenyl]acetamide
CID 3893705
1-ethyl-3-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]urea
CID 137261926

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate (CID 135788193) is methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C/c1cc(C)c(O)c(C)c1.
What is the InChIKey of methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate?
The InChIKey is UDTVOCKQCWIJPQ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12-9-14(10-13(2)16(12)22)11-19-20-17(24)18-8-6-4-5-7-15(21)23-3/h9-11,22H,4-8H2,1-3H3,(H2,18,20,24)/b19-11+.
What are the key properties of methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate has a molecular weight of 351.47 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 135788193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).