1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea

C18H21N3O3S — CID 5157569

IUPAC1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)COc2ccc(C)cc2C)cc1
InChIInChI=1S/C18H21N3O3S/c1-12-4-9-16(13(2)10-12)24-11-17(22)20-21-18(25)19-14-5-7-15(23-3)8-6-14/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyONJMZFRCKUVBKD-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.71
Rot. Bonds5

About 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea

1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 5157569) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID5157569
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)COc2ccc(C)cc2C)cc1
InChIInChI=1S/C18H21N3O3S/c1-12-4-9-16(13(2)10-12)24-11-17(22)20-21-18(25)19-14-5-7-15(23-3)8-6-14/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,25)
InChIKeyONJMZFRCKUVBKD-UHFFFAOYSA-N
XLogP2.71
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922707
2-[[2-(2,4-dimethylphenoxy)acetyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9438434
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367
1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 7988123
2-(4-methoxyphenoxy)-N-[(4-methylphenyl)carbamothioyl]acetamide
CID 922748
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
2-(2,4-dimethylphenoxy)-N'-[2-(2-methoxyphenoxy)acetyl]acetohydrazide
CID 4500297
methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4191885
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555
N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 4504677
(E)-N-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227619

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea (CID 5157569) is 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)COc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is ONJMZFRCKUVBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12-4-9-16(13(2)10-12)24-11-17(22)20-21-18(25)19-14-5-7-15(23-3)8-6-14/h4-10H,11H2,1-3H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea?
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 359.45 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 5157569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).