1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea

C13H19N3O2S — CID 40724448

IUPAC1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C13H19N3O2S/c1-8-5-9(2)7-11(6-8)18-10(3)12(17)15-16-13(19)14-4/h5-7,10H,1-4H3,(H,15,17)(H2,14,16,19)/t10-/m1/s1
InChIKeyUIXFXAMAUBUSRJ-SNVBAGLBSA-N
MW281.38 g/mol
LogP1.20
Rot. Bonds3

About 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea

1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea (PubChem CID 40724448) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
PubChem CID40724448
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C13H19N3O2S/c1-8-5-9(2)7-11(6-8)18-10(3)12(17)15-16-13(19)14-4/h5-7,10H,1-4H3,(H,15,17)(H2,14,16,19)/t10-/m1/s1
InChIKeyUIXFXAMAUBUSRJ-SNVBAGLBSA-N
XLogP1.20
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea 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

1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40646235
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415
1-[2-(4-tert-butylphenoxy)propanoylamino]-3-methylthiourea
CID 4502854
(2R)-2-(3,5-dimethylphenoxy)-N-[(2S)-3-methylbutan-2-yl]propanamide
CID 100569884
2-(3,5-dimethylphenoxy)propanehydrazide
CID 2758585
1-methyl-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]thiourea
CID 40648931
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 78591356
2-(3,5-dimethylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 53266252
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
(2S)-2-(3,5-dimethylphenoxy)-N-(2-methylpropyl)propanamide
CID 9181944
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
CID 4503596
1-[[(2R)-2-(2-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40645974

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea (CID 40724448) is 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1.
What is the InChIKey of 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea?
The InChIKey is UIXFXAMAUBUSRJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8-5-9(2)7-11(6-8)18-10(3)12(17)15-16-13(19)14-4/h5-7,10H,1-4H3,(H,15,17)(H2,14,16,19)/t10-/m1/s1.
What are the key properties of 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea?
1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea has a molecular weight of 281.38 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea is sourced from PubChem (CID 40724448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).