N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

C21H26N2O3S — CID 4944555

IUPACN-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCOc1ccccc1NC(=S)NC(=O)c1ccccc1OCCC(C)C
InChIInChI=1S/C21H26N2O3S/c1-4-25-19-12-8-6-10-17(19)22-21(27)23-20(24)16-9-5-7-11-18(16)26-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H2,22,23,24,27)
InChIKeyVCOPWQLNYBMCSU-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.64
Rot. Bonds8

About N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide

N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (PubChem CID 4944555) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
PubChem CID4944555
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
SMILESCCOc1ccccc1NC(=S)NC(=O)c1ccccc1OCCC(C)C
InChIInChI=1S/C21H26N2O3S/c1-4-25-19-12-8-6-10-17(19)22-21(27)23-20(24)16-9-5-7-11-18(16)26-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H2,22,23,24,27)
InChIKeyVCOPWQLNYBMCSU-UHFFFAOYSA-N
XLogP4.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
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-ethoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131059
N-[(2-cyanophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944408
N-(4-anilinophenyl)-2-[[2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 4944648
N-[(4-hydroxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944357
2-(2-ethoxyethoxy)-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17123104
N-[(4-chlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 4944368
N-[(2-butoxyphenyl)carbamothioyl]-2-(2-ethoxyethoxy)benzamide
CID 17123102
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
N-(2-ethoxyphenyl)-2-(2-methoxyethoxy)benzamide
CID 15943045
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113390

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide (CID 4944555) is N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is CCOc1ccccc1NC(=S)NC(=O)c1ccccc1OCCC(C)C.
What is the InChIKey of N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
The InChIKey is VCOPWQLNYBMCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-4-25-19-12-8-6-10-17(19)22-21(27)23-20(24)16-9-5-7-11-18(16)26-14-13-15(2)3/h5-12,15H,4,13-14H2,1-3H3,(H2,22,23,24,27).
What are the key properties of N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide?
N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide has a molecular weight of 386.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4944555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).