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

C22H26N2O3S — CID 17113365

IUPAC2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccccc1OCCCC
InChIInChI=1S/C22H26N2O3S/c1-4-5-14-26-19-12-8-6-10-17(19)21(25)24-22(28)23-18-11-7-9-13-20(18)27-15-16(2)3/h6-13H,2,4-5,14-15H2,1,3H3,(H2,23,24,25,28)
InChIKeyGOVHRSMGQCCINK-UHFFFAOYSA-N
MW398.53 g/mol
LogP4.95
Rot. Bonds9

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

2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (PubChem CID 17113365) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
PubChem CID17113365
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
SMILESC=C(C)COc1ccccc1NC(=S)NC(=O)c1ccccc1OCCCC
InChIInChI=1S/C22H26N2O3S/c1-4-5-14-26-19-12-8-6-10-17(19)21(25)24-22(28)23-18-11-7-9-13-20(18)27-15-16(2)3/h6-13H,2,4-5,14-15H2,1,3H3,(H2,23,24,25,28)
InChIKeyGOVHRSMGQCCINK-UHFFFAOYSA-N
XLogP4.95
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17113367
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]-4-pentoxybenzamide
CID 17113361
N-[(2-bromophenyl)carbamothioyl]-2-butoxybenzamide
CID 4941528
2-methyl-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]propanamide
CID 17113349
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113390
2-(2-methylprop-2-enoxy)-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131528
2-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944555

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide (CID 17113365) is 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is C=C(C)COc1ccccc1NC(=S)NC(=O)c1ccccc1OCCCC.
What is the InChIKey of 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
The InChIKey is GOVHRSMGQCCINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c1-4-5-14-26-19-12-8-6-10-17(19)21(25)24-22(28)23-18-11-7-9-13-20(18)27-15-16(2)3/h6-13H,2,4-5,14-15H2,1,3H3,(H2,23,24,25,28).
What are the key properties of 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide?
2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide has a molecular weight of 398.53 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17113365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).