1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea

C21H27N3O2S — CID 8616653

IUPAC1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-5-15-6-10-17(11-7-15)22-20(27)24-23-19(25)14-26-18-12-8-16(9-13-18)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,25)(H2,22,24,27)
InChIKeyFHKHZUKWOWSNCH-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.94
Rot. Bonds5

About 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea

1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea (PubChem CID 8616653) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
PubChem CID8616653
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H27N3O2S/c1-5-15-6-10-17(11-7-15)22-20(27)24-23-19(25)14-26-18-12-8-16(9-13-18)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,25)(H2,22,24,27)
InChIKeyFHKHZUKWOWSNCH-UHFFFAOYSA-N
XLogP3.94
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.94
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-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 8626127
N-[4-[2-oxo-2-[2-(phenylcarbamothioyl)hydrazinyl]ethoxy]phenyl]acetamide
CID 3073648
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
methyl 4-[2-[2-[(4-methylphenyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4191885
2-(4-tert-butylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4945067
tert-butyl N-[(4-ethylphenyl)carbamothioylamino]carbamate
CID 7988138
1-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 7988123
methyl 2-[4-[2-(4-tert-butylanilino)-2-oxoethoxy]phenyl]acetate
CID 7695156
1-(4-fluorophenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]thiourea
CID 968555

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea (CID 8616653) is 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NNC(=O)COc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea?
The InChIKey is FHKHZUKWOWSNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-5-15-6-10-17(11-7-15)22-20(27)24-23-19(25)14-26-18-12-8-16(9-13-18)21(2,3)4/h6-13H,5,14H2,1-4H3,(H,23,25)(H2,22,24,27).
What are the key properties of 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea?
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea has a molecular weight of 385.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 8616653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).