N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C26H27N3O3S — CID 17223224

IUPACN-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C26H27N3O3S/c1-18(2)32-23-14-7-6-13-22(23)25(31)29-26(33)28-21-12-8-11-20(17-21)27-24(30)16-15-19-9-4-3-5-10-19/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)(H2,28,29,31,33)
InChIKeyHCHVCIDYYPIWCK-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.17
Rot. Bonds8

About N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17223224) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17223224
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C26H27N3O3S/c1-18(2)32-23-14-7-6-13-22(23)25(31)29-26(33)28-21-12-8-11-20(17-21)27-24(30)16-15-19-9-4-3-5-10-19/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)(H2,28,29,31,33)
InChIKeyHCHVCIDYYPIWCK-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
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-[(3-methylphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045738
2-methoxy-N-[[3-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 17235835
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17079945
2-butoxy-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233730
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26165046
N-[(4-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045921
2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154886
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17222182
N-[3-(3-phenylpropanoylamino)phenyl]-3-propan-2-yloxybenzamide
CID 17222980
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 26161907
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17223224) is N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)Oc1ccccc1C(=O)NC(=S)Nc1cccc(NC(=O)CCc2ccccc2)c1.
What is the InChIKey of N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is HCHVCIDYYPIWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-18(2)32-23-14-7-6-13-22(23)25(31)29-26(33)28-21-12-8-11-20(17-21)27-24(30)16-15-19-9-4-3-5-10-19/h3-14,17-18H,15-16H2,1-2H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 461.59 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17223224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).