(3-carbamothioylphenyl) acetate

C9H9NO2S — CID 97046721

IUPAC(3-carbamothioylphenyl) acetate
SMILESCC(=O)Oc1cccc(C(N)=S)c1
InChIInChI=1S/C9H9NO2S/c1-6(11)12-8-4-2-3-7(5-8)9(10)13/h2-5H,1H3,(H2,10,13)
InChIKeyCAPKFWIUCPAHNC-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.25
Rot. Bonds2

About (3-carbamothioylphenyl) acetate

(3-carbamothioylphenyl) acetate (PubChem CID 97046721) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is (3-carbamothioylphenyl) acetate.

Molecular Properties

Compound Name(3-carbamothioylphenyl) acetate
PubChem CID97046721
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC Name(3-carbamothioylphenyl) acetate
SMILESCC(=O)Oc1cccc(C(N)=S)c1
InChIInChI=1S/C9H9NO2S/c1-6(11)12-8-4-2-3-7(5-8)9(10)13/h2-5H,1H3,(H2,10,13)
InChIKeyCAPKFWIUCPAHNC-UHFFFAOYSA-N
XLogP1.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-carbamothioylphenyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-acetyloxybenzoate
CID 577969
hydrazinyl 3-acetyloxybenzoate
CID 70292592
[3-(2-bromoacetyl)phenyl] acetate
CID 23289276
[3-(cyclohexanecarbonyl)phenyl] acetate
CID 146010619
[3-(2-bromo-2,2-difluoroacetyl)phenyl] acetate
CID 146010595
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
[3-[(4-iodophenyl)carbamothioyl]phenyl] acetate
CID 10596931
[3-(3-methylsulfanylpropanoyl)phenyl] acetate
CID 146010603
3-butan-2-yloxybenzenecarbothioamide
CID 43209213
[3-(3-phenylbenzoyl)phenyl] acetate
CID 131863068
[3-(2-ethylbutanoyl)phenyl] acetate
CID 146010613
benzyl 3-acetyloxybenzoate
CID 11334719

Frequently Asked Questions

What is the IUPAC name of (3-carbamothioylphenyl) acetate?
The IUPAC name of (3-carbamothioylphenyl) acetate (CID 97046721) is (3-carbamothioylphenyl) acetate.
What is the SMILES notation for (3-carbamothioylphenyl) acetate?
The canonical SMILES for (3-carbamothioylphenyl) acetate is CC(=O)Oc1cccc(C(N)=S)c1.
What is the InChIKey of (3-carbamothioylphenyl) acetate?
The InChIKey is CAPKFWIUCPAHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-6(11)12-8-4-2-3-7(5-8)9(10)13/h2-5H,1H3,(H2,10,13).
What are the key properties of (3-carbamothioylphenyl) acetate?
(3-carbamothioylphenyl) acetate has a molecular weight of 195.24 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamothioylphenyl) acetate is sourced from PubChem (CID 97046721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).