2-naphthalen-1-ylethanethioamide

C12H11NS — CID 3033873

IUPAC2-naphthalen-1-ylethanethioamide
SMILESNC(=S)Cc1cccc2ccccc12
InChIInChI=1S/C12H11NS/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)
InChIKeyFUDCGMJJFOGQFO-UHFFFAOYSA-N
MW201.29 g/mol
LogP2.67
Rot. Bonds2

About 2-naphthalen-1-ylethanethioamide

2-naphthalen-1-ylethanethioamide (PubChem CID 3033873) has the molecular formula C12H11NS and a molecular weight of 201.29 g/mol. Its IUPAC name is 2-naphthalen-1-ylethanethioamide.

Molecular Properties

Compound Name2-naphthalen-1-ylethanethioamide
PubChem CID3033873
Molecular FormulaC12H11NS
Molecular Weight201.29 g/mol
Exact Mass201.06
IUPAC Name2-naphthalen-1-ylethanethioamide
SMILESNC(=S)Cc1cccc2ccccc12
InChIInChI=1S/C12H11NS/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14)
InChIKeyFUDCGMJJFOGQFO-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 52.67
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 2-naphthalen-1-ylethanethioamide?
The IUPAC name of 2-naphthalen-1-ylethanethioamide (CID 3033873) is 2-naphthalen-1-ylethanethioamide.
What is the SMILES notation for 2-naphthalen-1-ylethanethioamide?
The canonical SMILES for 2-naphthalen-1-ylethanethioamide is NC(=S)Cc1cccc2ccccc12.
What is the InChIKey of 2-naphthalen-1-ylethanethioamide?
The InChIKey is FUDCGMJJFOGQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NS/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H2,13,14).
What are the key properties of 2-naphthalen-1-ylethanethioamide?
2-naphthalen-1-ylethanethioamide has a molecular weight of 201.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-ylethanethioamide is sourced from PubChem (CID 3033873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).