1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea

C14H20ClN3O2S — CID 4503596

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C14H20ClN3O2S/c1-5-16-14(21)18-17-13(19)10(4)20-11-6-8(2)12(15)9(3)7-11/h6-7,10H,5H2,1-4H3,(H,17,19)(H2,16,18,21)
InChIKeyWKGYIRWZZYKIPY-UHFFFAOYSA-N
MW329.85 g/mol
LogP2.24
Rot. Bonds4

About 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea

1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea (PubChem CID 4503596) has the molecular formula C14H20ClN3O2S and a molecular weight of 329.85 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
PubChem CID4503596
Molecular FormulaC14H20ClN3O2S
Molecular Weight329.85 g/mol
Exact Mass329.10
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C14H20ClN3O2S/c1-5-16-14(21)18-17-13(19)10(4)20-11-6-8(2)12(15)9(3)7-11/h6-7,10H,5H2,1-4H3,(H,17,19)(H2,16,18,21)
InChIKeyWKGYIRWZZYKIPY-UHFFFAOYSA-N
XLogP2.24
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.85
LogP ≤ 52.24
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'}

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Related Compounds

1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40646235
1-ethyl-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 17373324
1-[[(2R)-2-(1,3-benzodioxol-5-yloxy)propanoyl]amino]-3-ethylthiourea
CID 40654746
1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea
CID 4503397
1-[[(2R)-2-(2,4-difluorophenoxy)propanoyl]amino]-3-ethylthiourea
CID 40633643
N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-2-(4-ethylphenoxy)propanehydrazide
CID 4953417
2-(4-chloro-3,5-dimethylphenoxy)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 132662629
1-[[(2R)-2-(3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40724448
1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea
CID 2206816
(2S)-2-(4-chloro-3,5-dimethylphenoxy)-N-(3,5-dimethylphenyl)propanamide
CID 734849
N-[[2-(3,4-dimethylphenoxy)propanoylamino]carbamothioyl]pentanamide
CID 17169527
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)propanamide
CID 19191633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea (CID 4503596) is 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea is CCNC(=S)NNC(=O)C(C)Oc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea?
The InChIKey is WKGYIRWZZYKIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2S/c1-5-16-14(21)18-17-13(19)10(4)20-11-6-8(2)12(15)9(3)7-11/h6-7,10H,5H2,1-4H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea?
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea has a molecular weight of 329.85 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea is sourced from PubChem (CID 4503596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).