O-methyl N-(3-phenylprop-2-enoyl)carbamothioate

C11H11NO2S — CID 2826352

IUPACO-methyl N-(3-phenylprop-2-enoyl)carbamothioate
SMILESCOC(=S)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H11NO2S/c1-14-11(15)12-10(13)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,15)
InChIKeyVUVQZSPVIJBPQF-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.75
Rot. Bonds2

About O-methyl N-(3-phenylprop-2-enoyl)carbamothioate

O-methyl N-(3-phenylprop-2-enoyl)carbamothioate (PubChem CID 2826352) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is O-methyl N-(3-phenylprop-2-enoyl)carbamothioate.

Molecular Properties

Compound NameO-methyl N-(3-phenylprop-2-enoyl)carbamothioate
PubChem CID2826352
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC NameO-methyl N-(3-phenylprop-2-enoyl)carbamothioate
SMILESCOC(=S)NC(=O)C=Cc1ccccc1
InChIInChI=1S/C11H11NO2S/c1-14-11(15)12-10(13)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,15)
InChIKeyVUVQZSPVIJBPQF-UHFFFAOYSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.75
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

[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetate
CID 18823220
(E)-N-(2-methoxyacetyl)-3-phenylprop-2-enamide
CID 70157750
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044
methyl 2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]propanoate
CID 19166822
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
3-oxo-N-[(E)-3-phenylprop-2-enoyl]butanamide
CID 12682099
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
2-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]acetic acid
CID 139082096
N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]-3-phenylprop-2-enamide
CID 4108258

Frequently Asked Questions

What is the IUPAC name of O-methyl N-(3-phenylprop-2-enoyl)carbamothioate?
The IUPAC name of O-methyl N-(3-phenylprop-2-enoyl)carbamothioate (CID 2826352) is O-methyl N-(3-phenylprop-2-enoyl)carbamothioate.
What is the SMILES notation for O-methyl N-(3-phenylprop-2-enoyl)carbamothioate?
The canonical SMILES for O-methyl N-(3-phenylprop-2-enoyl)carbamothioate is COC(=S)NC(=O)C=Cc1ccccc1.
What is the InChIKey of O-methyl N-(3-phenylprop-2-enoyl)carbamothioate?
The InChIKey is VUVQZSPVIJBPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-14-11(15)12-10(13)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,12,13,15).
What are the key properties of O-methyl N-(3-phenylprop-2-enoyl)carbamothioate?
O-methyl N-(3-phenylprop-2-enoyl)carbamothioate has a molecular weight of 221.28 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl N-(3-phenylprop-2-enoyl)carbamothioate is sourced from PubChem (CID 2826352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).