methyl 2-(3-carbamothioylphenyl)acetate

C10H11NO2S — CID 155859053

IUPACmethyl 2-(3-carbamothioylphenyl)acetate
SMILESCOC(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C10H11NO2S/c1-13-9(12)6-7-3-2-4-8(5-7)10(11)14/h2-5H,6H2,1H3,(H2,11,14)
InChIKeyLWHZWHNBDYKIBI-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.04
Rot. Bonds3

About methyl 2-(3-carbamothioylphenyl)acetate

methyl 2-(3-carbamothioylphenyl)acetate (PubChem CID 155859053) has the molecular formula C10H11NO2S and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl 2-(3-carbamothioylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-carbamothioylphenyl)acetate
PubChem CID155859053
Molecular FormulaC10H11NO2S
Molecular Weight209.27 g/mol
Exact Mass209.05
IUPAC Namemethyl 2-(3-carbamothioylphenyl)acetate
SMILESCOC(=O)Cc1cccc(C(N)=S)c1
InChIInChI=1S/C10H11NO2S/c1-13-9(12)6-7-3-2-4-8(5-7)10(11)14/h2-5H,6H2,1H3,(H2,11,14)
InChIKeyLWHZWHNBDYKIBI-UHFFFAOYSA-N
XLogP1.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(2-bromoacetyl)phenyl]acetate
CID 19356183
methyl N-[(3-carbamothioylphenyl)methyl]-N-methylcarbamate
CID 62967038
methyl 2-[3-(2-chloropropanoyl)phenyl]acetate
CID 174530550
methyl 2-[(3-carbamothioylphenyl)methylsulfonyl]propanoate
CID 82177695
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811
methyl 2-[3-(methoxymethyl)phenyl]acetate
CID 131730198
methyl 2-[3-(methylsulfinylmethyl)phenyl]acetate
CID 144641102
methyl 2-(3-propylphenyl)acetate
CID 89333992
ethyl 2-[(3-carbamothioylphenyl)methylsulfonylamino]acetate
CID 61000145
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
methyl 2-(3-ethylphenyl)acetate;zinc;hydroiodide
CID 87916986
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
CID 62311612

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-carbamothioylphenyl)acetate?
The IUPAC name of methyl 2-(3-carbamothioylphenyl)acetate (CID 155859053) is methyl 2-(3-carbamothioylphenyl)acetate.
What is the SMILES notation for methyl 2-(3-carbamothioylphenyl)acetate?
The canonical SMILES for methyl 2-(3-carbamothioylphenyl)acetate is COC(=O)Cc1cccc(C(N)=S)c1.
What is the InChIKey of methyl 2-(3-carbamothioylphenyl)acetate?
The InChIKey is LWHZWHNBDYKIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2S/c1-13-9(12)6-7-3-2-4-8(5-7)10(11)14/h2-5H,6H2,1H3,(H2,11,14).
What are the key properties of methyl 2-(3-carbamothioylphenyl)acetate?
methyl 2-(3-carbamothioylphenyl)acetate has a molecular weight of 209.27 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-carbamothioylphenyl)acetate is sourced from PubChem (CID 155859053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).