N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide

C20H22N2O2S — CID 3994703

IUPACN-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide
SMILESO=C(NC(=S)NCC1CCCO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-19(22-20(25)21-14-17-12-7-13-24-17)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,21,22,23,25)
InChIKeyHUECDTMZCZRBJS-UHFFFAOYSA-N
MW354.47 g/mol
LogP2.99
Rot. Bonds5

About N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide

N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide (PubChem CID 3994703) has the molecular formula C20H22N2O2S and a molecular weight of 354.47 g/mol. Its IUPAC name is N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide
PubChem CID3994703
Molecular FormulaC20H22N2O2S
Molecular Weight354.47 g/mol
Exact Mass354.14
IUPAC NameN-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide
SMILESO=C(NC(=S)NCC1CCCO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22N2O2S/c23-19(22-20(25)21-14-17-12-7-13-24-17)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,21,22,23,25)
InChIKeyHUECDTMZCZRBJS-UHFFFAOYSA-N
XLogP2.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide?
The IUPAC name of N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide (CID 3994703) is N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide.
What is the SMILES notation for N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide?
The canonical SMILES for N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide is O=C(NC(=S)NCC1CCCO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide?
The InChIKey is HUECDTMZCZRBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-19(22-20(25)21-14-17-12-7-13-24-17)18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-18H,7,12-14H2,(H2,21,22,23,25).
What are the key properties of N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide?
N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide has a molecular weight of 354.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethylcarbamothioyl)-2,2-diphenylacetamide is sourced from PubChem (CID 3994703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).