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

C15H20N4O3S — CID 9329125

IUPAC1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H20N4O3S/c1-19(15(23)17-8-3-9-21-2)18-14(20)11-22-13-6-4-12(10-16)5-7-13/h4-7H,3,8-9,11H2,1-2H3,(H,17,23)(H,18,20)
InChIKeyGHYGUNKHRZCNNF-UHFFFAOYSA-N
MW336.42 g/mol
LogP0.81
Rot. Bonds7

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

1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 9329125) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID9329125
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)COc1ccc(C#N)cc1
InChIInChI=1S/C15H20N4O3S/c1-19(15(23)17-8-3-9-21-2)18-14(20)11-22-13-6-4-12(10-16)5-7-13/h4-7H,3,8-9,11H2,1-2H3,(H,17,23)(H,18,20)
InChIKeyGHYGUNKHRZCNNF-UHFFFAOYSA-N
XLogP0.81
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9330446
2-(4-cyanophenyl)-N-(3-methoxypropyl)acetamide
CID 62404738
2-(4-cyanophenoxy)-N-hexylacetamide
CID 9012992
2-(4-cyanophenoxy)-N-(4-methylpentyl)acetamide
CID 32613683
methyl 4-[[2-[4-(4-cyanophenyl)phenoxy]acetyl]amino]butanoate
CID 9019829
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-2-(4-cyanophenoxy)acetamide
CID 95167799
3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide
CID 9329121
1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086746
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
2-(4-cyanophenoxy)-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 17427764
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9329015
N-(3-methoxypropyl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112991225

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (CID 9329125) is 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)NC(=O)COc1ccc(C#N)cc1.
What is the InChIKey of 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is GHYGUNKHRZCNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-19(15(23)17-8-3-9-21-2)18-14(20)11-22-13-6-4-12(10-16)5-7-13/h4-7H,3,8-9,11H2,1-2H3,(H,17,23)(H,18,20).
What are the key properties of 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 336.42 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 9329125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).