1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

C14H20FN3O3S — CID 9330446

IUPAC1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)COc1ccc(F)cc1
InChIInChI=1S/C14H20FN3O3S/c1-18(14(22)16-8-3-9-20-2)17-13(19)10-21-12-6-4-11(15)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,16,22)(H,17,19)
InChIKeyKMRRZVFHOQJQMR-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.08
Rot. Bonds7

About 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 9330446) has the molecular formula C14H20FN3O3S and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID9330446
Molecular FormulaC14H20FN3O3S
Molecular Weight329.40 g/mol
Exact Mass329.12
IUPAC Name1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)COc1ccc(F)cc1
InChIInChI=1S/C14H20FN3O3S/c1-18(14(22)16-8-3-9-20-2)17-13(19)10-21-12-6-4-11(15)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,16,22)(H,17,19)
InChIKeyKMRRZVFHOQJQMR-UHFFFAOYSA-N
XLogP1.08
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9329125
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9329015
2-(4-fluorophenoxy)-N-(2-methoxyethoxy)acetamide
CID 79676788
3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide
CID 9329121
2-(3-fluorophenoxy)-N-(3-methoxypropyl)acetamide
CID 60626010
3-(4-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 110678607
2-(4-fluorophenoxy)-N-[3-(methylamino)propyl]acetamide;hydrochloride
CID 119429392
1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086746
N-(3-methoxypropyl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112991225
[2-(2-methoxyethylamino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791412
3-benzyl-1-[[2-(4-ethylphenoxy)acetyl]amino]-1-methylthiourea
CID 7978947
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9365801

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (CID 9330446) is 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)NC(=O)COc1ccc(F)cc1.
What is the InChIKey of 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is KMRRZVFHOQJQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3S/c1-18(14(22)16-8-3-9-20-2)17-13(19)10-21-12-6-4-11(15)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,16,22)(H,17,19).
What are the key properties of 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 329.40 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 9330446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).