methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate

C16H23N3O2S — CID 9350356

IUPACmethyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C(/C)c1ccccc1
InChIInChI=1S/C16H23N3O2S/c1-13(14-9-5-3-6-10-14)18-19-16(22)17-12-8-4-7-11-15(20)21-2/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H2,17,19,22)/b18-13-
InChIKeyYWBITGNKTCOUAO-AQTBWJFISA-N
MW321.45 g/mol
LogP2.61
Rot. Bonds8

About methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate

methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate (PubChem CID 9350356) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
PubChem CID9350356
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Namemethyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N/N=C(/C)c1ccccc1
InChIInChI=1S/C16H23N3O2S/c1-13(14-9-5-3-6-10-14)18-19-16(22)17-12-8-4-7-11-15(20)21-2/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H2,17,19,22)/b18-13-
InChIKeyYWBITGNKTCOUAO-AQTBWJFISA-N
XLogP2.61
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.61
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)-1-phenylethylideneamino]carbamothioylamino]hexanoate with MolForge

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Related Compounds

methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate
CID 9350379
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
1-(1-phenylethylideneamino)-3-[4-[(1-pyridin-2-ylethylideneamino)carbamothioylamino]butyl]thiourea
CID 3005018
6-[[(E)-1-(3-bromophenyl)ethylideneamino]carbamothioylamino]-N-hydroxyhexanamide
CID 162670836
methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
N,N'-bis(1-phenylethylideneamino)octanediamide
CID 4517497
6-[(benzhydrylideneamino)carbamothioylamino]-N-hydroxyhexanamide
CID 162662972
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 6-[[(Z)-(2,4-dimethylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350470
methyl 4-benzamidobutanoate
CID 13197711
methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate
CID 9053552

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate (CID 9350356) is methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)N/N=C(/C)c1ccccc1.
What is the InChIKey of methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate?
The InChIKey is YWBITGNKTCOUAO-AQTBWJFISA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-13(14-9-5-3-6-10-14)18-19-16(22)17-12-8-4-7-11-15(20)21-2/h3,5-6,9-10H,4,7-8,11-12H2,1-2H3,(H2,17,19,22)/b18-13-.
What are the key properties of methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate?
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate has a molecular weight of 321.45 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate is sourced from PubChem (CID 9350356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).