methyl 3-(2-carbamothioylphenyl)prop-2-enoate

C11H11NO2S — CID 169478978

IUPACmethyl 3-(2-carbamothioylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1C(N)=S
InChIInChI=1S/C11H11NO2S/c1-14-10(13)7-6-8-4-2-3-5-9(8)11(12)15/h2-7H,1H3,(H2,12,15)
InChIKeyNITBNFLKKYLWRS-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.51
Rot. Bonds3

About methyl 3-(2-carbamothioylphenyl)prop-2-enoate

methyl 3-(2-carbamothioylphenyl)prop-2-enoate (PubChem CID 169478978) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 3-(2-carbamothioylphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(2-carbamothioylphenyl)prop-2-enoate
PubChem CID169478978
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Namemethyl 3-(2-carbamothioylphenyl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccccc1C(N)=S
InChIInChI=1S/C11H11NO2S/c1-14-10(13)7-6-8-4-2-3-5-9(8)11(12)15/h2-7H,1H3,(H2,12,15)
InChIKeyNITBNFLKKYLWRS-UHFFFAOYSA-N
XLogP1.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-(carbamothioylamino)phenyl]prop-2-enoate
CID 169357258
methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 11240788
CID 71497959
CID 71497959
ethane;methyl (E)-3-(2-aminophenyl)prop-2-enoate
CID 91121602
methyl (E)-3-(2-formylphenyl)prop-2-enoate
CID 11321421
2-[[2-(3-methoxy-3-oxoprop-1-enyl)benzoyl]amino]acetic acid
CID 169479829
3-(3-methoxy-3-oxoprop-1-enyl)-2-methylbenzoic acid
CID 169479186
methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
2-fluoro-3-(3-methoxy-3-oxoprop-1-enyl)benzoic acid
CID 169479163
2-formylbenzenecarbothioamide
CID 23021460
methyl (E)-3-[2-(chloromethyl)phenyl]prop-2-enoate
CID 119094981
methyl 3-(2-isothiocyanatophenyl)prop-2-enoate
CID 85423919

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-carbamothioylphenyl)prop-2-enoate?
The IUPAC name of methyl 3-(2-carbamothioylphenyl)prop-2-enoate (CID 169478978) is methyl 3-(2-carbamothioylphenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-(2-carbamothioylphenyl)prop-2-enoate?
The canonical SMILES for methyl 3-(2-carbamothioylphenyl)prop-2-enoate is COC(=O)C=Cc1ccccc1C(N)=S.
What is the InChIKey of methyl 3-(2-carbamothioylphenyl)prop-2-enoate?
The InChIKey is NITBNFLKKYLWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-10(13)7-6-8-4-2-3-5-9(8)11(12)15/h2-7H,1H3,(H2,12,15).
What are the key properties of methyl 3-(2-carbamothioylphenyl)prop-2-enoate?
methyl 3-(2-carbamothioylphenyl)prop-2-enoate has a molecular weight of 221.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-carbamothioylphenyl)prop-2-enoate is sourced from PubChem (CID 169478978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).