1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea

C20H25N3O2S — CID 9425577

IUPAC1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NNC(=O)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)21-19(26)23-22-18(24)14-25-17-12-8-7-11-16(17)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,24)(H2,21,23,26)
InChIKeyGKAXTNWTQYFGQB-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.95
Rot. Bonds5

About 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea

1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea (PubChem CID 9425577) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea
PubChem CID9425577
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea
SMILESCC(C)(C)NC(=S)NNC(=O)COc1ccccc1Cc1ccccc1
InChIInChI=1S/C20H25N3O2S/c1-20(2,3)21-19(26)23-22-18(24)14-25-17-12-8-7-11-16(17)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,24)(H2,21,23,26)
InChIKeyGKAXTNWTQYFGQB-UHFFFAOYSA-N
XLogP2.95
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.95
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'}

Analyze 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
N'-[2-(2-benzylphenoxy)acetyl]pentanehydrazide
CID 27225929
N'-[2-(2-benzylphenoxy)acetyl]-4-methylpentanehydrazide
CID 34756829
1-tert-butyl-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 9425726
N-[2-[2-(tert-butylcarbamothioyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 9425692
N'-[2-(2-benzylphenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 7943215
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
2-(2-benzylphenoxy)-N-methylsulfonylacetamide
CID 134106534
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
CID 24637371
N'-[2-(2-benzylphenoxy)acetyl]-2-(3-fluorophenyl)acetohydrazide
CID 27225851
2-(2-benzylphenoxy)-N-(2-methylpropyl)acetamide
CID 112779271
N'-[2-(2-benzylphenoxy)acetyl]pyridine-4-carbohydrazide
CID 7536084

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea?
The IUPAC name of 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea (CID 9425577) is 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea.
What is the SMILES notation for 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea?
The canonical SMILES for 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea is CC(C)(C)NC(=S)NNC(=O)COc1ccccc1Cc1ccccc1.
What is the InChIKey of 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea?
The InChIKey is GKAXTNWTQYFGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-20(2,3)21-19(26)23-22-18(24)14-25-17-12-8-7-11-16(17)13-15-9-5-4-6-10-15/h4-12H,13-14H2,1-3H3,(H,22,24)(H2,21,23,26).
What are the key properties of 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea?
1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea has a molecular weight of 371.51 g/mol, XLogP of 2.95, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea is sourced from PubChem (CID 9425577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).