2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide

C13H17N3O3S — CID 107656615

IUPAC2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Oc1cc(C(N)=S)ccc1C
InChIInChI=1S/C13H17N3O3S/c1-7-4-5-9(11(14)20)6-10(7)19-8(2)12(17)16-13(18)15-3/h4-6,8H,1-3H3,(H2,14,20)(H2,15,16,17,18)
InChIKeyYZSJCKMDSSULOB-UHFFFAOYSA-N
MW295.36 g/mol
LogP0.85
Rot. Bonds4

About 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide

2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide (PubChem CID 107656615) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
PubChem CID107656615
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Oc1cc(C(N)=S)ccc1C
InChIInChI=1S/C13H17N3O3S/c1-7-4-5-9(11(14)20)6-10(7)19-8(2)12(17)16-13(18)15-3/h4-6,8H,1-3H3,(H2,14,20)(H2,15,16,17,18)
InChIKeyYZSJCKMDSSULOB-UHFFFAOYSA-N
XLogP0.85
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(5-carbamothioyl-2-methylphenoxy)-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-(4-carbamothioylphenoxy)-N-(methylcarbamoyl)propanamide
CID 43116873
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 46626776
N-(methylcarbamoyl)-2-(2-methylphenoxy)propanamide
CID 60625654
4-methoxy-3-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43117185
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 16527951
(2R)-2-(4-chloro-2-methylphenoxy)-N-(methylcarbamoyl)propanamide
CID 8709004
2-[4-carbamothioyl-2-(trifluoromethyl)phenoxy]-N-methylpropanamide
CID 115467994
2-(5-amino-2-methylphenoxy)-N-(ethylcarbamoyl)propanamide
CID 43520156
methyl 3-bromo-4-[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl]oxybenzoate
CID 25467110
2-[2-(1-aminoethyl)-5-methoxyphenoxy]-N-(methylcarbamoyl)propanamide
CID 82000761
2-[5-(aminomethyl)-2-methoxyphenoxy]-N-(methylcarbamoyl)propanamide
CID 43122504
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 47115044

Frequently Asked Questions

What is the IUPAC name of 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide (CID 107656615) is 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Oc1cc(C(N)=S)ccc1C.
What is the InChIKey of 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide?
The InChIKey is YZSJCKMDSSULOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-7-4-5-9(11(14)20)6-10(7)19-8(2)12(17)16-13(18)15-3/h4-6,8H,1-3H3,(H2,14,20)(H2,15,16,17,18).
What are the key properties of 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide?
2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide has a molecular weight of 295.36 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamothioyl-2-methylphenoxy)-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 107656615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).