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

C20H18N2OS2 — CID 1302090

IUPACN-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCSc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C20H18N2OS2/c1-25-17-10-5-9-16(13-17)21-20(24)22-19(23)12-15-8-4-7-14-6-2-3-11-18(14)15/h2-11,13H,12H2,1H3,(H2,21,22,23,24)
InChIKeyQHIQGXRZKHPJPZ-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.62
Rot. Bonds4

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

N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide (PubChem CID 1302090) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound NameN-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
PubChem CID1302090
Molecular FormulaC20H18N2OS2
Molecular Weight366.51 g/mol
Exact Mass366.09
IUPAC NameN-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
SMILESCSc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C20H18N2OS2/c1-25-17-10-5-9-16(13-17)21-20(24)22-19(23)12-15-8-4-7-14-6-2-3-11-18(14)15/h2-11,13H,12H2,1H3,(H2,21,22,23,24)
InChIKeyQHIQGXRZKHPJPZ-UHFFFAOYSA-N
XLogP4.62
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.62
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-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The IUPAC name of N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide (CID 1302090) is N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide is CSc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1.
What is the InChIKey of N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
The InChIKey is QHIQGXRZKHPJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-25-17-10-5-9-16(13-17)21-20(24)22-19(23)12-15-8-4-7-14-6-2-3-11-18(14)15/h2-11,13H,12H2,1H3,(H2,21,22,23,24).
What are the key properties of N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide?
N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide has a molecular weight of 366.51 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 1302090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).