N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

C21H26N2O3S — CID 17079945

IUPACN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)COc1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1
InChIInChI=1S/C21H26N2O3S/c1-14(2)13-25-17-9-7-8-16(12-17)22-21(27)23-20(24)18-10-5-6-11-19(18)26-15(3)4/h5-12,14-15H,13H2,1-4H3,(H2,22,23,24,27)
InChIKeyXZDKYQGNTHGJCL-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.64
Rot. Bonds7

About N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide

N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (PubChem CID 17079945) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
PubChem CID17079945
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
SMILESCC(C)COc1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1
InChIInChI=1S/C21H26N2O3S/c1-14(2)13-25-17-9-7-8-16(12-17)22-21(27)23-20(24)18-10-5-6-11-19(18)26-15(3)4/h5-12,14-15H,13H2,1-4H3,(H2,22,23,24,27)
InChIKeyXZDKYQGNTHGJCL-UHFFFAOYSA-N
XLogP4.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17123705
2-ethoxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154886
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
N-[(3-methylphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045738
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17079846
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 26165046
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
2,2-dimethyl-N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]propanamide
CID 17079897
N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17223224
2-propan-2-yloxy-N-(3-propoxyphenyl)benzamide
CID 17096796
2-methoxy-N-[(3-propoxyphenyl)carbamothioyl]benzamide
CID 17097026
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 26161907

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide (CID 17079945) is N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is CC(C)COc1cccc(NC(=S)NC(=O)c2ccccc2OC(C)C)c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
The InChIKey is XZDKYQGNTHGJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-14(2)13-25-17-9-7-8-16(12-17)22-21(27)23-20(24)18-10-5-6-11-19(18)26-15(3)4/h5-12,14-15H,13H2,1-4H3,(H2,22,23,24,27).
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide?
N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide has a molecular weight of 386.52 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 17079945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).