N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide

C26H27N3O4S — CID 17189376

IUPACN-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)c1
InChIInChI=1S/C26H27N3O4S/c1-18(2)24(30)27-19-9-8-10-20(17-19)28-26(34)29-25(31)22-13-6-7-14-23(22)33-16-15-32-21-11-4-3-5-12-21/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)(H2,28,29,31,34)
InChIKeyUPOZSXWFLHSNMI-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.87
Rot. Bonds9

About N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide

N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (PubChem CID 17189376) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
PubChem CID17189376
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
SMILESCC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)c1
InChIInChI=1S/C26H27N3O4S/c1-18(2)24(30)27-19-9-8-10-20(17-19)28-26(34)29-25(31)22-13-6-7-14-23(22)33-16-15-32-21-11-4-3-5-12-21/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)(H2,28,29,31,34)
InChIKeyUPOZSXWFLHSNMI-UHFFFAOYSA-N
XLogP4.87
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
N-[(3-ethoxyphenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17098406
2-(2-ethoxyethoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123746
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[(4-acetamidophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954528
N-[(4-iodophenyl)carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954562
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[3-(2-methoxyethoxy)phenyl]-2-(2-phenoxyethoxy)benzamide
CID 17169883
2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154886
2-methoxy-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097026
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
2-methyl-N-[4-[[[2-(2-phenoxyethoxy)benzoyl]amino]carbamoyl]phenyl]propanamide
CID 4954512

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide (CID 17189376) is N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is CC(C)C(=O)Nc1cccc(NC(=S)NC(=O)c2ccccc2OCCOc2ccccc2)c1.
What is the InChIKey of N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
The InChIKey is UPOZSXWFLHSNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-18(2)24(30)27-19-9-8-10-20(17-19)28-26(34)29-25(31)22-13-6-7-14-23(22)33-16-15-32-21-11-4-3-5-12-21/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)(H2,28,29,31,34).
What are the key properties of N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide?
N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide has a molecular weight of 477.59 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropanoylamino)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 17189376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).