1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea

C15H23N3O2S — CID 4503397

IUPAC1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)C(CC)Oc1ccc(C)c(C)c1
InChIInChI=1S/C15H23N3O2S/c1-5-13(14(19)17-18-15(21)16-6-2)20-12-8-7-10(3)11(4)9-12/h7-9,13H,5-6H2,1-4H3,(H,17,19)(H2,16,18,21)
InChIKeyCROIYJDAKIATAO-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.98
Rot. Bonds5

About 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea

1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea (PubChem CID 4503397) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea
PubChem CID4503397
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)C(CC)Oc1ccc(C)c(C)c1
InChIInChI=1S/C15H23N3O2S/c1-5-13(14(19)17-18-15(21)16-6-2)20-12-8-7-10(3)11(4)9-12/h7-9,13H,5-6H2,1-4H3,(H,17,19)(H2,16,18,21)
InChIKeyCROIYJDAKIATAO-UHFFFAOYSA-N
XLogP1.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.98
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

2-(3,4-dimethylphenoxy)-N-ethylbutanamide
CID 43916377
(2R)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683627
(2S)-N-butyl-2-(3,4-dimethylphenoxy)butanamide
CID 92683628
(2R)-2-(3,4-dimethylphenoxy)-N-[(2R)-3-methylbutan-2-yl]butanamide
CID 100569042
(2S)-2-(3,4-dimethylphenoxy)-N-[(2-methylphenyl)methyl]butanamide
CID 94016048
2-(3,4-dimethylphenoxy)-N-(2-phenoxyethyl)butanamide
CID 133240011
2-(3,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 53284429
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-ethylthiourea
CID 4503596
(2R)-N-benzhydryl-2-(3,4-dimethylphenoxy)butanamide
CID 92677784
(2S)-2-(3,4-dimethylphenoxy)-N-(pyridin-4-ylmethyl)butanamide
CID 94019548
2-(3,4-dimethylphenoxy)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53284415
2-(3,4-dimethylphenoxy)-N-(3-phenylpropyl)butanamide
CID 43905383

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea?
The IUPAC name of 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea (CID 4503397) is 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea.
What is the SMILES notation for 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea?
The canonical SMILES for 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea is CCNC(=S)NNC(=O)C(CC)Oc1ccc(C)c(C)c1.
What is the InChIKey of 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea?
The InChIKey is CROIYJDAKIATAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-5-13(14(19)17-18-15(21)16-6-2)20-12-8-7-10(3)11(4)9-12/h7-9,13H,5-6H2,1-4H3,(H,17,19)(H2,16,18,21).
What are the key properties of 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea?
1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea has a molecular weight of 309.44 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenoxy)butanoylamino]-3-ethylthiourea is sourced from PubChem (CID 4503397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).