1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

C20H25N3O3S — CID 9158071

IUPAC1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCCOc1ccc(OCC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-4-25-17-9-11-18(12-10-17)26-13-19(24)22-23-20(27)21-16-7-5-15(6-8-16)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H2,21,23,27)
InChIKeyCXBMUIQLVAOTFT-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.61
Rot. Bonds7

About 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 9158071) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID9158071
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCCOc1ccc(OCC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C20H25N3O3S/c1-4-25-17-9-11-18(12-10-17)26-13-19(24)22-23-20(27)21-16-7-5-15(6-8-16)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H2,21,23,27)
InChIKeyCXBMUIQLVAOTFT-UHFFFAOYSA-N
XLogP3.61
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.61
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

1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4635544
1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158031
ethyl N-[(4-propan-2-ylphenyl)carbamothioylamino]carbamate
CID 7988099
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
N-[4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]phenyl]butanamide
CID 17202439
2-(4-ethoxyanilino)-N-(4-propan-2-ylphenyl)acetamide
CID 39452982
2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-(4-propan-2-ylphenyl)acetamide
CID 4238815
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
4-ethoxy-N-(4-propan-2-ylphenyl)benzamide
CID 673574

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (CID 9158071) is 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is CCOc1ccc(OCC(=O)NNC(=S)Nc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is CXBMUIQLVAOTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-4-25-17-9-11-18(12-10-17)26-13-19(24)22-23-20(27)21-16-7-5-15(6-8-16)14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,24)(H2,21,23,27).
What are the key properties of 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 387.51 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 9158071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).