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

C15H20ClN3O2S — CID 9350345

IUPACmethyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O2S/c1-21-14(20)5-3-2-4-10-17-15(22)19-18-11-12-6-8-13(16)9-7-12/h6-9,11H,2-5,10H2,1H3,(H2,17,19,22)/b18-11-
InChIKeyGIRPXSCHQPMTBU-WQRHYEAKSA-N
MW341.86 g/mol
LogP2.87
Rot. Bonds8

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

methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate (PubChem CID 9350345) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
PubChem CID9350345
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Namemethyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C\c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O2S/c1-21-14(20)5-3-2-4-10-17-15(22)19-18-11-12-6-8-13(16)9-7-12/h6-9,11H,2-5,10H2,1H3,(H2,17,19,22)/b18-11-
InChIKeyGIRPXSCHQPMTBU-WQRHYEAKSA-N
XLogP2.87
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 52.87
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-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate with MolForge

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Related Compounds

methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
methyl 6-[[(Z)-(4-nitrophenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350338
methyl 6-[[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 135788193
methyl 6-[[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9043037
methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350470
N,N'-bis[(4-chlorophenyl)methylideneamino]nonanediamide
CID 3703961
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
methyl 4-[(Z)-(butylcarbamothioylhydrazinylidene)methyl]benzoate
CID 6378083
1-hexadecyl-3-[(4-methylphenyl)methylideneamino]thiourea
CID 4561858
methyl 4-[(4-chlorophenyl)methylideneamino]butanoate
CID 11379452

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate (CID 9350345) is methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C\c1ccc(Cl)cc1.
What is the InChIKey of methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate?
The InChIKey is GIRPXSCHQPMTBU-WQRHYEAKSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-21-14(20)5-3-2-4-10-17-15(22)19-18-11-12-6-8-13(16)9-7-12/h6-9,11H,2-5,10H2,1H3,(H2,17,19,22)/b18-11-.
What are the key properties of methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate has a molecular weight of 341.86 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-(4-chlorophenyl)methylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 9350345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).