N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide

C21H25N3O3S — CID 4949262

IUPACN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-5-27-17-12-8-14(9-13-17)18(25)22-20(28)24-23-19(26)15-6-10-16(11-7-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,23,26)(H2,22,24,25,28)
InChIKeyYVZFLXVSRSTHCT-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.33
Rot. Bonds4

About N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide

N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide (PubChem CID 4949262) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
PubChem CID4949262
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide
SMILESCCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H25N3O3S/c1-5-27-17-12-8-14(9-13-17)18(25)22-20(28)24-23-19(26)15-6-10-16(11-7-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,23,26)(H2,22,24,25,28)
InChIKeyYVZFLXVSRSTHCT-UHFFFAOYSA-N
XLogP3.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.33
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

4-ethoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4949130
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955441
3-ethoxy-N-[[(4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957781
4-tert-butyl-N'-[4-(2-ethoxyethoxy)benzoyl]benzohydrazide
CID 17112795
4-ethoxy-N-[[[2-(4-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4949266
N-[[[2-(3,5-dimethylphenoxy)acetyl]amino]carbamothioyl]-4-ethoxybenzamide
CID 4949126
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
3-bromo-N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-propoxybenzamide
CID 17343209

Frequently Asked Questions

What is the IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide (CID 4949262) is N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide is CCOc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is YVZFLXVSRSTHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-27-17-12-8-14(9-13-17)18(25)22-20(28)24-23-19(26)15-6-10-16(11-7-15)21(2,3)4/h6-13H,5H2,1-4H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide?
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide has a molecular weight of 399.52 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-4-ethoxybenzamide is sourced from PubChem (CID 4949262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).