2-anthracen-9-yl-N,N-dimethylethanethioamide

C18H17NS — CID 58704033

IUPAC2-anthracen-9-yl-N,N-dimethylethanethioamide
SMILESCN(C)C(=S)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H17NS/c1-19(2)18(20)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-11H,12H2,1-2H3
InChIKeyWYEROUJEDWTYIM-UHFFFAOYSA-N
MW279.41 g/mol
LogP4.42
Rot. Bonds2

About 2-anthracen-9-yl-N,N-dimethylethanethioamide

2-anthracen-9-yl-N,N-dimethylethanethioamide (PubChem CID 58704033) has the molecular formula C18H17NS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-anthracen-9-yl-N,N-dimethylethanethioamide.

Molecular Properties

Compound Name2-anthracen-9-yl-N,N-dimethylethanethioamide
PubChem CID58704033
Molecular FormulaC18H17NS
Molecular Weight279.41 g/mol
Exact Mass279.11
IUPAC Name2-anthracen-9-yl-N,N-dimethylethanethioamide
SMILESCN(C)C(=S)Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C18H17NS/c1-19(2)18(20)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-11H,12H2,1-2H3
InChIKeyWYEROUJEDWTYIM-UHFFFAOYSA-N
XLogP4.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-yl-N,N-dimethylethanethioamide?
The IUPAC name of 2-anthracen-9-yl-N,N-dimethylethanethioamide (CID 58704033) is 2-anthracen-9-yl-N,N-dimethylethanethioamide.
What is the SMILES notation for 2-anthracen-9-yl-N,N-dimethylethanethioamide?
The canonical SMILES for 2-anthracen-9-yl-N,N-dimethylethanethioamide is CN(C)C(=S)Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 2-anthracen-9-yl-N,N-dimethylethanethioamide?
The InChIKey is WYEROUJEDWTYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NS/c1-19(2)18(20)12-17-15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-11H,12H2,1-2H3.
What are the key properties of 2-anthracen-9-yl-N,N-dimethylethanethioamide?
2-anthracen-9-yl-N,N-dimethylethanethioamide has a molecular weight of 279.41 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-yl-N,N-dimethylethanethioamide is sourced from PubChem (CID 58704033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).