N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide

C21H26N2O3S — CID 19188363

IUPACN-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide
SMILESCCCCOc1ccccc1NC(=S)NC(=O)CCCOc1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-2-3-15-26-19-13-8-7-12-18(19)22-21(27)23-20(24)14-9-16-25-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H2,22,23,24,27)
InChIKeyGRXYCWDGLZJDTE-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.54
Rot. Bonds10

About N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide

N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide (PubChem CID 19188363) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide
PubChem CID19188363
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide
SMILESCCCCOc1ccccc1NC(=S)NC(=O)CCCOc1ccccc1
InChIInChI=1S/C21H26N2O3S/c1-2-3-15-26-19-13-8-7-12-18(19)22-21(27)23-20(24)14-9-16-25-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H2,22,23,24,27)
InChIKeyGRXYCWDGLZJDTE-UHFFFAOYSA-N
XLogP4.54
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.54
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

N-[(2-ethoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188354
2-butoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131066
N-[(2-methoxyphenyl)carbamothioyl]pentanamide
CID 19187716
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060
2-(4-methoxyphenyl)-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]acetamide
CID 17131022
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317
4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188424
N,N'-bis[2-(2-phenoxyethoxy)phenyl]pentanediamide
CID 17131186
N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131025
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
ethyl (E)-4-oxo-4-[[2-(2-phenoxyethoxy)phenyl]carbamothioylamino]but-2-enoate
CID 17131049
4-(4-chlorophenoxy)-N-[(2-chlorophenyl)carbamothioyl]butanamide
CID 19188853

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide?
The IUPAC name of N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide (CID 19188363) is N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide?
The canonical SMILES for N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide is CCCCOc1ccccc1NC(=S)NC(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide?
The InChIKey is GRXYCWDGLZJDTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-2-3-15-26-19-13-8-7-12-18(19)22-21(27)23-20(24)14-9-16-25-17-10-5-4-6-11-17/h4-8,10-13H,2-3,9,14-16H2,1H3,(H2,22,23,24,27).
What are the key properties of N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide?
N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide has a molecular weight of 386.52 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxyphenyl)carbamothioyl]-4-phenoxybutanamide is sourced from PubChem (CID 19188363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).