methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate

C16H19N3O4S — CID 9053552

IUPACmethyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19N3O4S/c1-23-13(20)9-3-2-6-10-17-16(24)18-19-14(21)11-7-4-5-8-12(11)15(19)22/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,17,18,24)
InChIKeySCISDABYLWFCFC-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.40
Rot. Bonds7

About methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate

methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate (PubChem CID 9053552) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate
PubChem CID9053552
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namemethyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)NN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19N3O4S/c1-23-13(20)9-3-2-6-10-17-16(24)18-19-14(21)11-7-4-5-8-12(11)15(19)22/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,17,18,24)
InChIKeySCISDABYLWFCFC-UHFFFAOYSA-N
XLogP1.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[(phenylcarbamothioylamino)carbamothioylamino]hexanoate
CID 8618429
methyl 6-[(2-fluorophenyl)carbamothioylamino]hexanoate
CID 8658166
methyl 6-[[(2-hydroxybenzoyl)amino]carbamothioylamino]hexanoate
CID 8669515
methyl 6-[[(Z)-1-phenylethylideneamino]carbamothioylamino]hexanoate
CID 9350356
methyl 6-[[(Z)-(4-phenylphenyl)methylideneamino]carbamothioylamino]hexanoate
CID 9350453
N-(1,3-dioxoisoindol-2-yl)octanamide
CID 11173742
methyl 6-[(3-sulfamoylphenyl)carbamothioylamino]hexanoate
CID 8620380
methyl 6-[(4-bromo-2-methylphenyl)carbamothioylamino]hexanoate
CID 8682365
methyl 6-(2-phenylpropanoylamino)hexanoate
CID 104916813
methyl 6-[(3,5-dichlorophenyl)carbamothioylamino]hexanoate
CID 8658320
methyl 6-[[(Z)-1-thiophen-2-ylethylideneamino]carbamothioylamino]hexanoate
CID 9350379
methyl 4-[(2-methoxyphenyl)methylcarbamothioylamino]butanoate
CID 9053736

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate?
The IUPAC name of methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate (CID 9053552) is methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate.
What is the SMILES notation for methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate?
The canonical SMILES for methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate is COC(=O)CCCCCNC(=S)NN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate?
The InChIKey is SCISDABYLWFCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-23-13(20)9-3-2-6-10-17-16(24)18-19-14(21)11-7-4-5-8-12(11)15(19)22/h4-5,7-8H,2-3,6,9-10H2,1H3,(H2,17,18,24).
What are the key properties of methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate?
methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate has a molecular weight of 349.41 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1,3-dioxoisoindol-2-yl)carbamothioylamino]hexanoate is sourced from PubChem (CID 9053552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).