N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide

C17H26N2O2S — CID 19188192

IUPACN-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
SMILESCCCCCNC(=S)NC(=O)COc1ccccc1C(C)C
InChIInChI=1S/C17H26N2O2S/c1-4-5-8-11-18-17(22)19-16(20)12-21-15-10-7-6-9-14(15)13(2)3/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,18,19,20,22)
InChIKeyLDEDXYNLINDENH-UHFFFAOYSA-N
MW322.47 g/mol
LogP3.37
Rot. Bonds8

About N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide

N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide (PubChem CID 19188192) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
PubChem CID19188192
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC NameN-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
SMILESCCCCCNC(=S)NC(=O)COc1ccccc1C(C)C
InChIInChI=1S/C17H26N2O2S/c1-4-5-8-11-18-17(22)19-16(20)12-21-15-10-7-6-9-14(15)13(2)3/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,18,19,20,22)
InChIKeyLDEDXYNLINDENH-UHFFFAOYSA-N
XLogP3.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(butylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188311
2-(2-propan-2-ylphenoxy)-N-[8-[[2-(2-propan-2-ylphenoxy)acetyl]amino]octyl]acetamide
CID 17233327
N'-[2-(2-propan-2-ylphenoxy)acetyl]hexanehydrazide
CID 4955562
N-(6-hydroxyhexyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 103919361
N-(cyclohexylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188194
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954149
N-[[[2-(2-butan-2-ylphenoxy)acetyl]amino]carbamothioyl]pentanamide
CID 4925750
methyl 4-[[2-(2-propan-2-ylphenoxy)acetyl]carbamothioylamino]benzoate
CID 19188236
N-(heptylcarbamothioyl)-2-(4-methylphenoxy)acetamide
CID 4634200
N-(heptylcarbamothioyl)-2-(3-methylphenoxy)acetamide
CID 4634965
1-N',5-N'-bis[2-(2-propan-2-ylphenoxy)acetyl]pentanedihydrazide
CID 3554714
N-propan-2-yl-2-(2-propan-2-ylphenoxy)acetamide
CID 19168088

Frequently Asked Questions

What is the IUPAC name of N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide (CID 19188192) is N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide is CCCCCNC(=S)NC(=O)COc1ccccc1C(C)C.
What is the InChIKey of N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide?
The InChIKey is LDEDXYNLINDENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-4-5-8-11-18-17(22)19-16(20)12-21-15-10-7-6-9-14(15)13(2)3/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H2,18,19,20,22).
What are the key properties of N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide?
N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide has a molecular weight of 322.47 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pentylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 19188192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).