2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide

C20H23N3O3S — CID 4941755

IUPAC2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)Cc1ccccc1
InChIInChI=1S/C20H23N3O3S/c1-2-3-13-26-17-12-8-7-11-16(17)19(25)21-20(27)23-22-18(24)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,22,24)(H2,21,23,25,27)
InChIKeyJYHCXHXLSPIIMJ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.74
Rot. Bonds7

About 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide

2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide (PubChem CID 4941755) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
PubChem CID4941755
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide
SMILESCCCCOc1ccccc1C(=O)NC(=S)NNC(=O)Cc1ccccc1
InChIInChI=1S/C20H23N3O3S/c1-2-3-13-26-17-12-8-7-11-16(17)19(25)21-20(27)23-22-18(24)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,22,24)(H2,21,23,25,27)
InChIKeyJYHCXHXLSPIIMJ-UHFFFAOYSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
2-pentoxy-N'-(2-phenylacetyl)benzohydrazide
CID 4946811
2-butoxy-N-[[[2-(2-methylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4941756
2-pentoxy-N-[[[2-(2-phenylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4947291
2-butoxy-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]benzamide
CID 4941766
2-(2-methoxyethoxy)-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 17356241
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233730
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-2-hexoxybenzamide
CID 17344047
N-[[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]carbamothioyl]-2-butoxybenzamide
CID 4941818
2-butoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4941310
N-[[(2-ethoxyacetyl)amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17141015

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide (CID 4941755) is 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide is CCCCOc1ccccc1C(=O)NC(=S)NNC(=O)Cc1ccccc1.
What is the InChIKey of 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide?
The InChIKey is JYHCXHXLSPIIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-2-3-13-26-17-12-8-7-11-16(17)19(25)21-20(27)23-22-18(24)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide?
2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide has a molecular weight of 385.49 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[(2-phenylacetyl)amino]carbamothioyl]benzamide is sourced from PubChem (CID 4941755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).