N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

C26H27N3O3S — CID 46760876

IUPACN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c1C
InChIInChI=1S/C26H27N3O3S/c1-3-24(30)27-22-10-7-11-23(18(22)2)28-26(33)29-25(31)20-12-14-21(15-13-20)32-17-16-19-8-5-4-6-9-19/h4-15H,3,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,33)
InChIKeyQCSIMWWJIWHVFH-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.09
Rot. Bonds8

About N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide

N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (PubChem CID 46760876) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
PubChem CID46760876
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
SMILESCCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c1C
InChIInChI=1S/C26H27N3O3S/c1-3-24(30)27-22-10-7-11-23(18(22)2)28-26(33)29-25(31)20-12-14-21(15-13-20)32-17-16-19-8-5-4-6-9-19/h4-15H,3,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,33)
InChIKeyQCSIMWWJIWHVFH-UHFFFAOYSA-N
XLogP5.09
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.09
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-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 46760871
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956849
4-ethoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760852
4-hexoxy-N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 46760855
4-(2-phenylethoxy)-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188641
N-[2-methyl-3-[[2-[4-(2-phenylethoxy)anilino]acetyl]amino]phenyl]propanamide
CID 54823941
N-[(2,4-dimethylphenyl)carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 4956820
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-(2-phenylethoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4956835
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N,N-dimethyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956970
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940

Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide (CID 46760876) is N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is CCC(=O)Nc1cccc(NC(=S)NC(=O)c2ccc(OCCc3ccccc3)cc2)c1C.
What is the InChIKey of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
The InChIKey is QCSIMWWJIWHVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-3-24(30)27-22-10-7-11-23(18(22)2)28-26(33)29-25(31)20-12-14-21(15-13-20)32-17-16-19-8-5-4-6-9-19/h4-15H,3,16-17H2,1-2H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide?
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide has a molecular weight of 461.59 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide is sourced from PubChem (CID 46760876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).