N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide

C21H20N2OS — CID 4778596

IUPACN-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1C
InChIInChI=1S/C21H20N2OS/c1-14-7-5-12-19(15(14)2)22-21(25)23-20(24)13-17-10-6-9-16-8-3-4-11-18(16)17/h3-12H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyUGBGDBTZDFINEK-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.51
Rot. Bonds3

About N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide

N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide (PubChem CID 4778596) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
PubChem CID4778596
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC NameN-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1C
InChIInChI=1S/C21H20N2OS/c1-14-7-5-12-19(15(14)2)22-21(25)23-20(24)13-17-10-6-9-16-8-3-4-11-18(16)17/h3-12H,13H2,1-2H3,(H2,22,23,24,25)
InChIKeyUGBGDBTZDFINEK-UHFFFAOYSA-N
XLogP4.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2-naphthalen-1-ylacetamide
CID 1228165
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 5228979
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 2338088
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 54784453
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17205199
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
N-(benzylcarbamothioyl)-2-naphthalen-1-ylacetamide
CID 920719
N-methyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 28642901
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
1-benzyl-3-(2,3-dimethylphenyl)thiourea
CID 799294

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide (CID 4778596) is N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide is Cc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The InChIKey is UGBGDBTZDFINEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-14-7-5-12-19(15(14)2)22-21(25)23-20(24)13-17-10-6-9-16-8-3-4-11-18(16)17/h3-12H,13H2,1-2H3,(H2,22,23,24,25).
What are the key properties of N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide has a molecular weight of 348.47 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 4778596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).