N-naphthalen-1-ylethanethioamide

C12H11NS — CID 3034211

IUPACN-naphthalen-1-ylethanethioamide
SMILESCC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C12H11NS/c1-9(14)13-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H,13,14)
InChIKeyVCHHDIBIIGAJQB-UHFFFAOYSA-N
MW201.29 g/mol
LogP3.60
Rot. Bonds1

About N-naphthalen-1-ylethanethioamide

N-naphthalen-1-ylethanethioamide (PubChem CID 3034211) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is N-naphthalen-1-ylethanethioamide.

Molecular Properties

Compound NameN-naphthalen-1-ylethanethioamide
PubChem CID3034211
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC NameN-naphthalen-1-ylethanethioamide
SMILESCC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C12H11NS/c1-9(14)13-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H,13,14)
InChIKeyVCHHDIBIIGAJQB-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-naphthalen-1-ylethanethioamide?
The IUPAC name of N-naphthalen-1-ylethanethioamide (CID 3034211) is N-naphthalen-1-ylethanethioamide.
What is the SMILES notation for N-naphthalen-1-ylethanethioamide?
The canonical SMILES for N-naphthalen-1-ylethanethioamide is CC(=S)Nc1cccc2ccccc12.
What is the InChIKey of N-naphthalen-1-ylethanethioamide?
The InChIKey is VCHHDIBIIGAJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c1-9(14)13-12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H,13,14).
What are the key properties of N-naphthalen-1-ylethanethioamide?
N-naphthalen-1-ylethanethioamide has a molecular weight of 201.29 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-naphthalen-1-ylethanethioamide is sourced from PubChem (CID 3034211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).