N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide

C20H28N2O3S — CID 29063809

IUPACN-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide
SMILESCCCCCC[C@@H]1C[C@H](CC(=O)NC(=S)NCc2ccccc2)C(=O)O1
InChIInChI=1S/C20H28N2O3S/c1-2-3-4-8-11-17-12-16(19(24)25-17)13-18(23)22-20(26)21-14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,2-4,8,11-14H2,1H3,(H2,21,22,23,26)/t16-,17-/m1/s1
InChIKeyOJHCBGCLUGRTGE-IAGOWNOFSA-N
MW376.52 g/mol
LogP3.47
Rot. Bonds9

About N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide

N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide (PubChem CID 29063809) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide
PubChem CID29063809
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide
SMILESCCCCCC[C@@H]1C[C@H](CC(=O)NC(=S)NCc2ccccc2)C(=O)O1
InChIInChI=1S/C20H28N2O3S/c1-2-3-4-8-11-17-12-16(19(24)25-17)13-18(23)22-20(26)21-14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,2-4,8,11-14H2,1H3,(H2,21,22,23,26)/t16-,17-/m1/s1
InChIKeyOJHCBGCLUGRTGE-IAGOWNOFSA-N
XLogP3.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.47
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

2-[(3S,5R)-5-hexyl-2-oxooxolan-3-yl]-N-(4-nitrophenyl)acetamide
CID 7102132
N-(4-nitrophenyl)-2-(2-oxo-5-pentyloxolan-3-yl)acetamide
CID 3648665
(3S,5S)-5-decyl-3-(2-hydroxyethyl)oxolan-2-one
CID 162927277
3-phenylmethoxy-5-undecyloxolan-2-one
CID 140613316
cis-(1R,2R)-N-benzyl-2-octylcyclopropane-1-carboxamide
CID 98220206
1-benzyl-3-undecylthiourea
CID 19651318
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
3-[(2-methyl-1H-indol-3-yl)methyl]-5-pentyloxolan-2-one
CID 3779512
N-benzylundecanamide
CID 5078198
N-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032
(3R,5R)-5-butyl-3-phenyloxolan-2-one
CID 14968658
N-(benzylcarbamothioyl)-4-heptoxybenzamide
CID 4950896

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide?
The IUPAC name of N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide (CID 29063809) is N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide?
The canonical SMILES for N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide is CCCCCC[C@@H]1C[C@H](CC(=O)NC(=S)NCc2ccccc2)C(=O)O1.
What is the InChIKey of N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide?
The InChIKey is OJHCBGCLUGRTGE-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-2-3-4-8-11-17-12-16(19(24)25-17)13-18(23)22-20(26)21-14-15-9-6-5-7-10-15/h5-7,9-10,16-17H,2-4,8,11-14H2,1H3,(H2,21,22,23,26)/t16-,17-/m1/s1.
What are the key properties of N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide?
N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide has a molecular weight of 376.52 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]acetamide is sourced from PubChem (CID 29063809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).