methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate

C13H16N2O3S — CID 63591392

IUPACmethyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N2O3S/c1-18-12(17)6-7-15-11(16)8-9-2-4-10(5-3-9)13(14)19/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,16)
InChIKeyVSYIDFBQUXNPCS-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.54
Rot. Bonds6

About methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate

methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate (PubChem CID 63591392) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
PubChem CID63591392
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namemethyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C13H16N2O3S/c1-18-12(17)6-7-15-11(16)8-9-2-4-10(5-3-9)13(14)19/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,16)
InChIKeyVSYIDFBQUXNPCS-UHFFFAOYSA-N
XLogP0.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-carbamothioylphenyl)acetyl]amino]butanamide
CID 63591382
2-(4-carbamothioylphenyl)-N-[2-(carbamoylamino)ethyl]acetamide
CID 83120379
5-[[2-(4-carbamothioylphenyl)acetyl]amino]pentanamide
CID 106237086
2-(4-carbamothioylphenyl)-N-[2-[2-methoxyethyl(methyl)amino]ethyl]acetamide
CID 63611510
methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate
CID 61293180
2-(4-carbamothioylphenyl)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 63613701
2-(4-carbamothioylphenyl)-N-(4,4,4-trifluorobutyl)acetamide
CID 115519806
N-(3-amino-3-sulfanylidenepropyl)-2-(4-fluorophenyl)acetamide
CID 62666877
N-[(4-carbamothioylphenyl)methyl]-2-(4-methylphenyl)acetamide
CID 62309630
methyl 4-[[2-(4-aminophenyl)acetyl]amino]butanoate
CID 61274710
2-(4-carbamothioylphenyl)-N-(2-cyclopentylethyl)acetamide
CID 63591386
N-[2-(tert-butylamino)-2-oxoethyl]-2-(4-carbamothioylphenyl)acetamide
CID 115356330

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate (CID 63591392) is methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate is COC(=O)CCNC(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate?
The InChIKey is VSYIDFBQUXNPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-18-12(17)6-7-15-11(16)8-9-2-4-10(5-3-9)13(14)19/h2-5H,6-8H2,1H3,(H2,14,19)(H,15,16).
What are the key properties of methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate?
methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate has a molecular weight of 280.35 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-carbamothioylphenyl)acetyl]amino]propanoate is sourced from PubChem (CID 63591392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).