N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide

C20H23N3O3S — CID 17202756

IUPACN-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2OCC)cc1
InChIInChI=1S/C20H23N3O3S/c1-3-7-18(24)21-14-10-12-15(13-11-14)22-20(27)23-19(25)16-8-5-6-9-17(16)26-4-2/h5-6,8-13H,3-4,7H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyTZNIDYFGMGTTNR-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.95
Rot. Bonds7

About N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide

N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide (PubChem CID 17202756) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
PubChem CID17202756
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2OCC)cc1
InChIInChI=1S/C20H23N3O3S/c1-3-7-18(24)21-14-10-12-15(13-11-14)22-20(27)23-19(25)16-8-5-6-9-17(16)26-4-2/h5-6,8-13H,3-4,7H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyTZNIDYFGMGTTNR-UHFFFAOYSA-N
XLogP3.95
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.95
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-anilinophenyl)carbamothioyl]-2-ethoxybenzamide
CID 4926669
2-ethoxy-N-[(4-iodophenyl)carbamothioyl]benzamide
CID 4926674
N-[4-[(2-ethoxybenzoyl)carbamothioylamino]phenyl]-2-methylbenzamide
CID 17251773
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233730
2-ethoxy-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17130749
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926667
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-2-pentoxybenzamide
CID 4947354
N-[(4-methoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948583
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 4060456
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
2-ethoxy-N-[4-[(2-ethoxybenzoyl)amino]phenyl]benzamide
CID 1011206
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3769873

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide (CID 17202756) is N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccccc2OCC)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is TZNIDYFGMGTTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-7-18(24)21-14-10-12-15(13-11-14)22-20(27)23-19(25)16-8-5-6-9-17(16)26-4-2/h5-6,8-13H,3-4,7H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide?
N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 385.49 g/mol, XLogP of 3.95, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-ethoxybenzamide is sourced from PubChem (CID 17202756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).