N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

C35H30N4O3S — CID 19628505

IUPACN-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESO=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C35H30N4O3S/c40-33(37-28-21-19-27(20-22-28)36-26-13-5-2-6-14-26)29-15-7-9-17-31(29)38-35(43)39-34(41)30-16-8-10-18-32(30)42-24-23-25-11-3-1-4-12-25/h1-22,36H,23-24H2,(H,37,40)(H2,38,39,41,43)
InChIKeyIQTBCFMWDCERED-UHFFFAOYSA-N
MW586.72 g/mol
LogP7.43
Rot. Bonds10

About N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide

N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 19628505) has the molecular formula C35H30N4O3S and a molecular weight of 586.72 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID19628505
Molecular FormulaC35H30N4O3S
Molecular Weight586.72 g/mol
Exact Mass586.20
IUPAC NameN-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
SMILESO=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C35H30N4O3S/c40-33(37-28-21-19-27(20-22-28)36-26-13-5-2-6-14-26)29-15-7-9-17-31(29)38-35(43)39-34(41)30-16-8-10-18-32(30)42-24-23-25-11-3-1-4-12-25/h1-22,36H,23-24H2,(H,37,40)(H2,38,39,41,43)
InChIKeyIQTBCFMWDCERED-UHFFFAOYSA-N
XLogP7.43
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 57.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
N-[[4-(diethylamino)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628362
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
N-(2-phenylethyl)-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948780
N-[2-[(4-anilinophenyl)carbamoyl]phenyl]-5-bromo-2-(2-phenylethoxy)benzamide
CID 17046203
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
2-(2-methoxyethoxy)-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093705

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide (CID 19628505) is N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is O=C(Nc1ccc(Nc2ccccc2)cc1)c1ccccc1NC(=S)NC(=O)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is IQTBCFMWDCERED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N4O3S/c40-33(37-28-21-19-27(20-22-28)36-26-13-5-2-6-14-26)29-15-7-9-17-31(29)38-35(43)39-34(41)30-16-8-10-18-32(30)42-24-23-25-11-3-1-4-12-25/h1-22,36H,23-24H2,(H,37,40)(H2,38,39,41,43).
What are the key properties of N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide?
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 586.72 g/mol, XLogP of 7.43, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 19628505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).