N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide

C14H18N2S2 — CID 749377

IUPACN-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide
SMILESS=C(CN1CCCC1=S)NCCc1ccccc1
InChIInChI=1S/C14H18N2S2/c17-13(11-16-10-4-7-14(16)18)15-9-8-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,17)
InChIKeySVYMFFQOQWQIIQ-UHFFFAOYSA-N
MW278.45 g/mol
LogP2.57
Rot. Bonds5

About N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide

N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide (PubChem CID 749377) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide
PubChem CID749377
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC NameN-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide
SMILESS=C(CN1CCCC1=S)NCCc1ccccc1
InChIInChI=1S/C14H18N2S2/c17-13(11-16-10-4-7-14(16)18)15-9-8-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,17)
InChIKeySVYMFFQOQWQIIQ-UHFFFAOYSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide?
The IUPAC name of N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide (CID 749377) is N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide.
What is the SMILES notation for N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide?
The canonical SMILES for N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide is S=C(CN1CCCC1=S)NCCc1ccccc1.
What is the InChIKey of N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide?
The InChIKey is SVYMFFQOQWQIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c17-13(11-16-10-4-7-14(16)18)15-9-8-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,15,17).
What are the key properties of N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide?
N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide has a molecular weight of 278.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)-2-(2-sulfanylidenepyrrolidin-1-yl)ethanethioamide is sourced from PubChem (CID 749377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).