2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide

C12H15N3O3S — CID 43116873

IUPAC2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Oc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H15N3O3S/c1-7(11(16)15-12(17)14-2)18-9-5-3-8(4-6-9)10(13)19/h3-7H,1-2H3,(H2,13,19)(H2,14,15,16,17)
InChIKeyPNEMYFKEMPDHHK-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.54
Rot. Bonds4

About 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide

2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide (PubChem CID 43116873) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide
PubChem CID43116873
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Oc1ccc(C(N)=S)cc1
InChIInChI=1S/C12H15N3O3S/c1-7(11(16)15-12(17)14-2)18-9-5-3-8(4-6-9)10(13)19/h3-7H,1-2H3,(H2,13,19)(H2,14,15,16,17)
InChIKeyPNEMYFKEMPDHHK-UHFFFAOYSA-N
XLogP0.54
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide 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

2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
CID 107656615
2-(4-carbamothioylphenoxy)-N-phenylpropanamide
CID 43116878
N-butyl-2-(4-carbamothioylphenoxy)propanamide
CID 43116867
2-(4-carbamothioylphenoxy)-N-(2-methoxyethyl)propanamide
CID 43116881
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-(difluoromethoxy)benzoate
CID 7290980
N-(methylcarbamoyl)-2-[4-(2-oxopropyl)phenoxy]propanamide
CID 115495453
2-[4-(2-hydroxyethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 107709553
2-[4-(ethylaminomethyl)phenoxy]-N-(methylcarbamoyl)propanamide
CID 43276952
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-tert-butylphenoxy)propanoate
CID 8984870
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781123
(2R)-N-(methylcarbamoyl)-2-(3-methylphenoxy)propanamide
CID 7817429
2-[(6-fluoro-3-pyridinyl)oxy]-N-(methylcarbamoyl)propanamide
CID 115371762

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide (CID 43116873) is 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Oc1ccc(C(N)=S)cc1.
What is the InChIKey of 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide?
The InChIKey is PNEMYFKEMPDHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-7(11(16)15-12(17)14-2)18-9-5-3-8(4-6-9)10(13)19/h3-7H,1-2H3,(H2,13,19)(H2,14,15,16,17).
What are the key properties of 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide?
2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide has a molecular weight of 281.34 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 43116873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).