1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

C21H25N3O2S — CID 9158031

IUPAC1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)COc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C21H25N3O2S/c1-14(2)15-6-9-18(10-7-15)22-21(27)24-23-20(25)13-26-19-11-8-16-4-3-5-17(16)12-19/h6-12,14H,3-5,13H2,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyNQLRVBCBMXYXPU-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.70
Rot. Bonds5

About 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea

1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 9158031) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID9158031
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)NNC(=O)COc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C21H25N3O2S/c1-14(2)15-6-9-18(10-7-15)22-21(27)24-23-20(25)13-26-19-11-8-16-4-3-5-17(16)12-19/h6-12,14H,3-5,13H2,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyNQLRVBCBMXYXPU-UHFFFAOYSA-N
XLogP3.70
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.70
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

1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
1-(2,3-dihydro-1H-indene-5-carbonylamino)-3-(4-propan-2-ylphenyl)thiourea
CID 9011573
2-(2,3-dihydro-1H-inden-5-yloxy)-N-[4-(propan-2-ylsulfamoyl)phenyl]acetamide
CID 17105980
N-(4-tert-butylphenyl)-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 112978184
2-(2,3-dihydro-1H-inden-5-yloxy)-N-(3-methylbutan-2-yl)acetamide
CID 84602200
1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946358
N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4635544
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
1-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]-3-phenylthiourea
CID 3303473
2-(2,3-dihydro-1H-inden-5-yloxy)-N-methoxyacetamide
CID 51275231
dimethyl 5-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 2711603
N-[4-(azepan-1-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yloxy)acetamide
CID 7582308

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea (CID 9158031) is 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)NNC(=O)COc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is NQLRVBCBMXYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-14(2)15-6-9-18(10-7-15)22-21(27)24-23-20(25)13-26-19-11-8-16-4-3-5-17(16)12-19/h6-12,14H,3-5,13H2,1-2H3,(H,23,25)(H2,22,24,27).
What are the key properties of 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea?
1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 383.52 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 9158031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).