N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide

C17H24N2O2S — CID 17097817

IUPACN-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide
SMILESC=C(C)COc1ccc(NC(=S)NC(=O)CCCCC)cc1
InChIInChI=1S/C17H24N2O2S/c1-4-5-6-7-16(20)19-17(22)18-14-8-10-15(11-9-14)21-12-13(2)3/h8-11H,2,4-7,12H2,1,3H3,(H2,18,19,20,22)
InChIKeyLBSNRUAYQIJLDY-UHFFFAOYSA-N
MW320.46 g/mol
LogP4.03
Rot. Bonds8

About N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide

N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide (PubChem CID 17097817) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide.

Molecular Properties

Compound NameN-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide
PubChem CID17097817
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC NameN-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide
SMILESC=C(C)COc1ccc(NC(=S)NC(=O)CCCCC)cc1
InChIInChI=1S/C17H24N2O2S/c1-4-5-6-7-16(20)19-17(22)18-14-8-10-15(11-9-14)21-12-13(2)3/h8-11H,2,4-7,12H2,1,3H3,(H2,18,19,20,22)
InChIKeyLBSNRUAYQIJLDY-UHFFFAOYSA-N
XLogP4.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(4-ethoxyphenyl)carbamothioyl]tetradecanamide
CID 54791972
N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]hexanamide
CID 17340586
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]octanamide
CID 17130350
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620
N-[(4-acetylphenyl)carbamothioyl]tetradecanamide
CID 54791973
N-[[4-(propanoylamino)phenyl]carbamothioyl]tetradecanamide
CID 54791172
N-[3-[[2-[4-(2-methylprop-2-enoxy)anilino]-2-oxoethyl]amino]phenyl]hexanamide
CID 54841168
N-[(4-bromophenyl)carbamothioyl]tetradecanamide
CID 54791999
N-[[4-(2-cyclohexylethoxy)phenyl]carbamothioyl]hexanamide
CID 17137889
N-[(4-bromophenyl)carbamothioyl]heptanamide
CID 54789223
N-[(4-bromophenyl)carbamothioyl]decanamide
CID 4599509
N-[(4-fluorophenyl)carbamothioyl]tetradecanamide
CID 54792031

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide?
The IUPAC name of N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide (CID 17097817) is N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide.
What is the SMILES notation for N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide?
The canonical SMILES for N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide is C=C(C)COc1ccc(NC(=S)NC(=O)CCCCC)cc1.
What is the InChIKey of N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide?
The InChIKey is LBSNRUAYQIJLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-5-6-7-16(20)19-17(22)18-14-8-10-15(11-9-14)21-12-13(2)3/h8-11H,2,4-7,12H2,1,3H3,(H2,18,19,20,22).
What are the key properties of N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide?
N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide has a molecular weight of 320.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]hexanamide is sourced from PubChem (CID 17097817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).