N-(2-phenylethyl)thiane-3-carboxamide

C14H19NOS — CID 110852294

IUPACN-(2-phenylethyl)thiane-3-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCCSC1
InChIInChI=1S/C14H19NOS/c16-14(13-7-4-10-17-11-13)15-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16)
InChIKeyFJTVECGRZZWHBZ-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.49
Rot. Bonds4

About N-(2-phenylethyl)thiane-3-carboxamide

N-(2-phenylethyl)thiane-3-carboxamide (PubChem CID 110852294) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is N-(2-phenylethyl)thiane-3-carboxamide.

Molecular Properties

Compound NameN-(2-phenylethyl)thiane-3-carboxamide
PubChem CID110852294
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC NameN-(2-phenylethyl)thiane-3-carboxamide
SMILESO=C(NCCc1ccccc1)C1CCCSC1
InChIInChI=1S/C14H19NOS/c16-14(13-7-4-10-17-11-13)15-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16)
InChIKeyFJTVECGRZZWHBZ-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylethyl)thiane-3-carboxamide?
The IUPAC name of N-(2-phenylethyl)thiane-3-carboxamide (CID 110852294) is N-(2-phenylethyl)thiane-3-carboxamide.
What is the SMILES notation for N-(2-phenylethyl)thiane-3-carboxamide?
The canonical SMILES for N-(2-phenylethyl)thiane-3-carboxamide is O=C(NCCc1ccccc1)C1CCCSC1.
What is the InChIKey of N-(2-phenylethyl)thiane-3-carboxamide?
The InChIKey is FJTVECGRZZWHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c16-14(13-7-4-10-17-11-13)15-9-8-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,15,16).
What are the key properties of N-(2-phenylethyl)thiane-3-carboxamide?
N-(2-phenylethyl)thiane-3-carboxamide has a molecular weight of 249.38 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)thiane-3-carboxamide is sourced from PubChem (CID 110852294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).