N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide

C18H20N2OS — CID 17099764

IUPACN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C18H20N2OS/c1-18(2,3)16(21)20-17(22)19-14-10-9-12-8-7-11-5-4-6-13(14)15(11)12/h4-6,9-10H,7-8H2,1-3H3,(H2,19,20,21,22)
InChIKeyOOVSUFWGGKSVGI-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.80
Rot. Bonds1

About N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide

N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide (PubChem CID 17099764) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide
PubChem CID17099764
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC NameN-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2
InChIInChI=1S/C18H20N2OS/c1-18(2,3)16(21)20-17(22)19-14-10-9-12-8-7-11-5-4-6-13(14)15(11)12/h4-6,9-10H,7-8H2,1-3H3,(H2,19,20,21,22)
InChIKeyOOVSUFWGGKSVGI-UHFFFAOYSA-N
XLogP3.80
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide?
The IUPAC name of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide (CID 17099764) is N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2.
What is the InChIKey of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide?
The InChIKey is OOVSUFWGGKSVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-18(2,3)16(21)20-17(22)19-14-10-9-12-8-7-11-5-4-6-13(14)15(11)12/h4-6,9-10H,7-8H2,1-3H3,(H2,19,20,21,22).
What are the key properties of N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide?
N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide has a molecular weight of 312.44 g/mol, XLogP of 3.80, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroacenaphthylen-5-ylcarbamothioyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 17099764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).