4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide

C21H25N3O4S — CID 3378124

IUPAC4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)15-7-5-14(6-8-15)19(26)22-20(29)24-23-18(25)13-28-17-11-9-16(27-4)10-12-17/h5-12H,13H2,1-4H3,(H,23,25)(H2,22,24,26,29)
InChIKeyJJUYRGVLKAOYEZ-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.71
Rot. Bonds5

About 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide

4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 3378124) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID3378124
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCOc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)15-7-5-14(6-8-15)19(26)22-20(29)24-23-18(25)13-28-17-11-9-16(27-4)10-12-17/h5-12H,13H2,1-4H3,(H,23,25)(H2,22,24,26,29)
InChIKeyJJUYRGVLKAOYEZ-UHFFFAOYSA-N
XLogP2.71
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide 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

N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
CID 4949262
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
2-methoxy-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4980684
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
2-iodo-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3374060
N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3277332
4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4505373
3-bromo-4-methoxy-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4501966
4-(2-ethoxyethoxy)-N-[[[2-(4-methoxyphenyl)acetyl]amino]carbamothioyl]benzamide
CID 17113073

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 3378124) is 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide is COc1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is JJUYRGVLKAOYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2,3)15-7-5-14(6-8-15)19(26)22-20(29)24-23-18(25)13-28-17-11-9-16(27-4)10-12-17/h5-12H,13H2,1-4H3,(H,23,25)(H2,22,24,26,29).
What are the key properties of 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide?
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 415.52 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 3378124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).