N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide

C26H27N3O3S — CID 4948780

IUPACN-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-2-18-32-23-15-9-7-13-21(23)25(31)29-26(33)28-22-14-8-6-12-20(22)24(30)27-17-16-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyRLLUIJUGIPQVPD-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.57
Rot. Bonds9

About N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide

N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide (PubChem CID 4948780) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
PubChem CID4948780
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC NameN-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1
InChIInChI=1S/C26H27N3O3S/c1-2-18-32-23-15-9-7-13-21(23)25(31)29-26(33)28-22-14-8-6-12-20(22)24(30)27-17-16-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,33)
InChIKeyRLLUIJUGIPQVPD-UHFFFAOYSA-N
XLogP4.57
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.57
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

2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 17123040
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
N-(2-methoxyethyl)-2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17150502
N-benzyl-2-[[2-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
CID 17123042
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-(2-phenylethyl)benzamide
CID 4956940
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705
N-butyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 17149477

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The IUPAC name of N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide (CID 4948780) is N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide.
What is the SMILES notation for N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The canonical SMILES for N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide is CCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
The InChIKey is RLLUIJUGIPQVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-2-18-32-23-15-9-7-13-21(23)25(31)29-26(33)28-22-14-8-6-12-20(22)24(30)27-17-16-19-10-4-3-5-11-19/h3-15H,2,16-18H2,1H3,(H,27,30)(H2,28,29,31,33).
What are the key properties of N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide?
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide has a molecular weight of 461.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide is sourced from PubChem (CID 4948780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).