N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide

C21H25N3O3S — CID 17199750

IUPACN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)(C)C)cc2)c1
InChIInChI=1S/C21H25N3O3S/c1-5-27-17-8-6-7-15(13-17)18(25)23-20(28)22-16-11-9-14(10-12-16)19(26)24-21(2,3)4/h6-13H,5H2,1-4H3,(H,24,26)(H2,22,23,25,28)
InChIKeyHZBURYVAPUVCIX-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.74
Rot. Bonds5

About N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide

N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide (PubChem CID 17199750) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
PubChem CID17199750
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide
SMILESCCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)(C)C)cc2)c1
InChIInChI=1S/C21H25N3O3S/c1-5-27-17-8-6-7-15(13-17)18(25)23-20(28)22-16-11-9-14(10-12-16)19(26)24-21(2,3)4/h6-13H,5H2,1-4H3,(H,24,26)(H2,22,23,25,28)
InChIKeyHZBURYVAPUVCIX-UHFFFAOYSA-N
XLogP3.74
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
N-[[[4-[(4-tert-butylbenzoyl)amino]benzoyl]amino]carbamothioyl]-3-ethoxybenzamide
CID 4957827
N-[[4-[(3-chlorobenzoyl)amino]phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4629276
N-[(3-acetylphenyl)carbamothioyl]-3-ethoxybenzamide
CID 4530802
N-[4-(acetylcarbamothioylamino)phenyl]-3-ethoxybenzamide
CID 4636699
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
3-ethoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 883436
3-ethoxy-N-[(4-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 4957757
4-[(3-propoxybenzoyl)carbamothioylamino]benzoate
CID 2297528
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1048282
3-ethoxy-N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 17229944

Frequently Asked Questions

What is the IUPAC name of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The IUPAC name of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide (CID 17199750) is N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide.
What is the SMILES notation for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The canonical SMILES for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide is CCOc1cccc(C(=O)NC(=S)Nc2ccc(C(=O)NC(C)(C)C)cc2)c1.
What is the InChIKey of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
The InChIKey is HZBURYVAPUVCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-5-27-17-8-6-7-15(13-17)18(25)23-20(28)22-16-11-9-14(10-12-16)19(26)24-21(2,3)4/h6-13H,5H2,1-4H3,(H,24,26)(H2,22,23,25,28).
What are the key properties of N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide?
N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide has a molecular weight of 399.52 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(tert-butylcarbamoyl)phenyl]carbamothioyl]-3-ethoxybenzamide is sourced from PubChem (CID 17199750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).