3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

C31H30N2O3S — CID 17134789

IUPAC3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCCCc2ccccc2)c1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C31H30N2O3S/c34-30(26-15-7-17-28(22-26)36-21-19-25-12-5-2-6-13-25)33-31(37)32-27-16-8-18-29(23-27)35-20-9-14-24-10-3-1-4-11-24/h1-8,10-13,15-18,22-23H,9,14,19-21H2,(H2,32,33,34,37)
InChIKeyMFRFPNOTAGLFKK-UHFFFAOYSA-N
MW510.66 g/mol
LogP6.45
Rot. Bonds11

About 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide

3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17134789) has the molecular formula C31H30N2O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
PubChem CID17134789
Molecular FormulaC31H30N2O3S
Molecular Weight510.66 g/mol
Exact Mass510.20
IUPAC Name3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(OCCCc2ccccc2)c1)c1cccc(OCCc2ccccc2)c1
InChIInChI=1S/C31H30N2O3S/c34-30(26-15-7-17-28(22-26)36-21-19-25-12-5-2-6-13-25)33-31(37)32-27-16-8-18-29(23-27)35-20-9-14-24-10-3-1-4-11-24/h1-8,10-13,15-18,22-23H,9,14,19-21H2,(H2,32,33,34,37)
InChIKeyMFRFPNOTAGLFKK-UHFFFAOYSA-N
XLogP6.45
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586
N-[(4-iodophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134593
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 26161971
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17232553
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134668
2-fluoro-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17133406
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
3-(2-phenylethoxy)-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 17134594

Frequently Asked Questions

What is the IUPAC name of 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide (CID 17134789) is 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(OCCCc2ccccc2)c1)c1cccc(OCCc2ccccc2)c1.
What is the InChIKey of 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is MFRFPNOTAGLFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O3S/c34-30(26-15-7-17-28(22-26)36-21-19-25-12-5-2-6-13-25)33-31(37)32-27-16-8-18-29(23-27)35-20-9-14-24-10-3-1-4-11-24/h1-8,10-13,15-18,22-23H,9,14,19-21H2,(H2,32,33,34,37).
What are the key properties of 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide?
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 510.66 g/mol, XLogP of 6.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17134789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).