N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

C22H26N2O3S — CID 17113367

IUPACN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccccc1OCC(C)C
InChIInChI=1S/C22H26N2O3S/c1-15(2)13-26-19-11-7-5-9-17(19)21(25)24-22(28)23-18-10-6-8-12-20(18)27-14-16(3)4/h5-12,15H,3,13-14H2,1-2,4H3,(H2,23,24,25,28)
InChIKeyNLJUPIRAQDYEHI-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.80
Rot. Bonds8

About N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide

N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (PubChem CID 17113367) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
PubChem CID17113367
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC NameN-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccccc1OCC(C)C
InChIInChI=1S/C22H26N2O3S/c1-15(2)13-26-19-11-7-5-9-17(19)21(25)24-22(28)23-18-10-6-8-12-20(18)27-14-16(3)4/h5-12,15H,3,13-14H2,1-2,4H3,(H2,23,24,25,28)
InChIKeyNLJUPIRAQDYEHI-UHFFFAOYSA-N
XLogP4.80
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113365
2-methyl-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]propanamide
CID 17113349
5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113390
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177776
N-[(2,3-dichlorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945953
N-[(2,5-dimethylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 4945827
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555
5-bromo-2-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17094596
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17074348
4-methoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074352
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17074345

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide (CID 17113367) is N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is C=C(C)COc1ccccc1NC(=S)NC(=O)c1ccccc1OCC(C)C.
What is the InChIKey of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
The InChIKey is NLJUPIRAQDYEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-15(2)13-26-19-11-7-5-9-17(19)21(25)24-22(28)23-18-10-6-8-12-20(18)27-14-16(3)4/h5-12,15H,3,13-14H2,1-2,4H3,(H2,23,24,25,28).
What are the key properties of N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide?
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide has a molecular weight of 398.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17113367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).