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

C20H23N3O3S — CID 4060456

IUPACN-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H23N3O3S/c1-3-5-18(24)21-15-8-10-16(11-9-15)22-20(27)23-19(25)14-6-12-17(13-7-14)26-4-2/h6-13H,3-5H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyBGSUOKAOHKRECA-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.95
Rot. Bonds7

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

N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide (PubChem CID 4060456) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
PubChem CID4060456
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide
SMILESCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCC)cc2)cc1
InChIInChI=1S/C20H23N3O3S/c1-3-5-18(24)21-15-8-10-16(11-9-15)22-20(27)23-19(25)14-6-12-17(13-7-14)26-4-2/h6-13H,3-5H2,1-2H3,(H,21,24)(H2,22,23,25,27)
InChIKeyBGSUOKAOHKRECA-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-(butanoylamino)phenyl]carbamothioyl]-3,5-diethoxybenzamide
CID 3769873
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17202757
4-[(4-ethoxybenzoyl)carbamothioylamino]-N-hydroxybenzamide
CID 172645991
4-ethoxy-N-[(4-hydroxyphenyl)carbamothioyl]benzamide
CID 4948819
N-[4-[[(4-ethoxybenzoyl)amino]carbamoyl]phenyl]butanamide
CID 4948723
N-[[[4-(butanoylamino)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953184
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
N-ethyl-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17234514
N-[[[4-(4-ethoxyanilino)-4-oxobutanoyl]amino]carbamothioyl]-4-phenylbenzamide
CID 4636609
N-[4-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]butanamide
CID 17227656
N-[(4-methoxyphenyl)carbamothioyl]-4-propoxybenzamide
CID 2283977
N-[(4-heptoxyphenyl)carbamothioyl]-4-hexoxybenzamide
CID 4951656

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide?
The IUPAC name of N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide (CID 4060456) is N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide.
What is the SMILES notation for N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide?
The canonical SMILES for N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide is CCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(OCC)cc2)cc1.
What is the InChIKey of N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide?
The InChIKey is BGSUOKAOHKRECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-3-5-18(24)21-15-8-10-16(11-9-15)22-20(27)23-19(25)14-6-12-17(13-7-14)26-4-2/h6-13H,3-5H2,1-2H3,(H,21,24)(H2,22,23,25,27).
What are the key properties of N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-ethoxybenzamide?
N-[[4-(butanoylamino)phenyl]carbamothioyl]-4-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]-4-ethoxybenzamide is sourced from PubChem (CID 4060456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).