N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide

C14H16N2OS — CID 80965963

IUPACN-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(CC#N)cc2)CCCS1
InChIInChI=1S/C14H16N2OS/c1-14(8-2-10-18-14)13(17)16-12-5-3-11(4-6-12)7-9-15/h3-6H,2,7-8,10H2,1H3,(H,16,17)
InChIKeyAUYIWNFPMMKSNY-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.98
Rot. Bonds3

About N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide

N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide (PubChem CID 80965963) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide
PubChem CID80965963
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccc(CC#N)cc2)CCCS1
InChIInChI=1S/C14H16N2OS/c1-14(8-2-10-18-14)13(17)16-12-5-3-11(4-6-12)7-9-15/h3-6H,2,7-8,10H2,1H3,(H,16,17)
InChIKeyAUYIWNFPMMKSNY-UHFFFAOYSA-N
XLogP2.98
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide (CID 80965963) is N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide is CC1(C(=O)Nc2ccc(CC#N)cc2)CCCS1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide?
The InChIKey is AUYIWNFPMMKSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-14(8-2-10-18-14)13(17)16-12-5-3-11(4-6-12)7-9-15/h3-6H,2,7-8,10H2,1H3,(H,16,17).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide?
N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide has a molecular weight of 260.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 80965963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).