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

C31H30N4O4S — CID 17112990

IUPACN-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C31H30N4O4S/c1-2-38-20-21-39-26-18-12-22(13-19-26)29(36)35-31(40)34-28-11-7-6-10-27(28)30(37)33-25-16-14-24(15-17-25)32-23-8-4-3-5-9-23/h3-19,32H,2,20-21H2,1H3,(H,33,37)(H2,34,35,36,40)
InChIKeyQCQCEJOGBKLMHP-UHFFFAOYSA-N
MW554.67 g/mol
LogP6.22
Rot. Bonds11

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

N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide (PubChem CID 17112990) has the molecular formula C31H30N4O4S and a molecular weight of 554.67 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
PubChem CID17112990
Molecular FormulaC31H30N4O4S
Molecular Weight554.67 g/mol
Exact Mass554.20
IUPAC NameN-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide
SMILESCCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1
InChIInChI=1S/C31H30N4O4S/c1-2-38-20-21-39-26-18-12-22(13-19-26)29(36)35-31(40)34-28-11-7-6-10-27(28)30(37)33-25-16-14-24(15-17-25)32-23-8-4-3-5-9-23/h3-19,32H,2,20-21H2,1H3,(H,33,37)(H2,34,35,36,40)
InChIKeyQCQCEJOGBKLMHP-UHFFFAOYSA-N
XLogP6.22
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

N-(4-anilinophenyl)-2-[(4-heptoxybenzoyl)carbamothioylamino]benzamide
CID 4951003
4-(2-ethoxyethoxy)-N-(phenylcarbamothioyl)benzamide
CID 17112844
2-anilino-N-[4-(2-ethoxyethoxy)phenyl]benzamide
CID 54784907
N-phenyl-2-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 4956837
N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17130787
N-[(3-benzamidophenyl)carbamothioyl]-4-(2-ethoxyethoxy)benzamide
CID 17235202
N-[(4-anilinophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935589
methyl 2-[[4-(2-phenoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 4953056
N-(4-benzamidophenyl)-4-(2-ethoxyethoxy)benzamide
CID 17235471
2-ethoxy-N-[[4-(2-ethoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17130749
2-(2-ethoxyethoxy)-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123092
methyl 4-[[2-(phenylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178462

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide (CID 17112990) is N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide is CCOCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1.
What is the InChIKey of N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
The InChIKey is QCQCEJOGBKLMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4S/c1-2-38-20-21-39-26-18-12-22(13-19-26)29(36)35-31(40)34-28-11-7-6-10-27(28)30(37)33-25-16-14-24(15-17-25)32-23-8-4-3-5-9-23/h3-19,32H,2,20-21H2,1H3,(H,33,37)(H2,34,35,36,40).
What are the key properties of N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide?
N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide has a molecular weight of 554.67 g/mol, XLogP of 6.22, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[[4-(2-ethoxyethoxy)benzoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 17112990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).