N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide

C18H26N2O3S — CID 4958081

IUPACN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C18H26N2O3S/c1-2-3-4-7-17(21)20-18(24)19-14-8-10-15(11-9-14)23-13-16-6-5-12-22-16/h8-11,16H,2-7,12-13H2,1H3,(H2,19,20,21,24)
InChIKeyGKJIRXYBEMUTKI-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.64
Rot. Bonds8

About N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide

N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide (PubChem CID 4958081) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
PubChem CID4958081
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC NameN-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide
SMILESCCCCCC(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C18H26N2O3S/c1-2-3-4-7-17(21)20-18(24)19-14-8-10-15(11-9-14)23-13-16-6-5-12-22-16/h8-11,16H,2-7,12-13H2,1H3,(H2,19,20,21,24)
InChIKeyGKJIRXYBEMUTKI-UHFFFAOYSA-N
XLogP3.64
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.64
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-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]pentanamide
CID 8543982
ethyl 4-oxo-4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylamino]butanoate
CID 4958052
3-cyclohexyl-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]propanamide
CID 4958065
2,2-dimethyl-N-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]carbamothioyl]propanamide
CID 8544018
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]cyclopropanecarboxamide
CID 4958027
methyl 4-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178607
4-amino-N-[4-(oxolan-2-ylmethoxy)phenyl]butanamide
CID 119283533
N-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
N-(4-heptoxyphenyl)-2-[4-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54821326
3-(4-methylphenyl)-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 4958040
4-chloro-N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]benzamide
CID 4958006
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889

Frequently Asked Questions

What is the IUPAC name of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide (CID 4958081) is N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide is CCCCCC(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide?
The InChIKey is GKJIRXYBEMUTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-2-3-4-7-17(21)20-18(24)19-14-8-10-15(11-9-14)23-13-16-6-5-12-22-16/h8-11,16H,2-7,12-13H2,1H3,(H2,19,20,21,24).
What are the key properties of N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide?
N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide has a molecular weight of 350.48 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]hexanamide is sourced from PubChem (CID 4958081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).