N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide

C12H20N2OS — CID 80978939

IUPACN-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)C1(C)CCCS1
InChIInChI=1S/C12H20N2OS/c1-4-14(9-10(2)8-13)11(15)12(3)6-5-7-16-12/h10H,4-7,9H2,1-3H3
InChIKeyPAEWNUVXPFTIJF-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.28
Rot. Bonds4

About N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide

N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide (PubChem CID 80978939) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide
PubChem CID80978939
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC NameN-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)C1(C)CCCS1
InChIInChI=1S/C12H20N2OS/c1-4-14(9-10(2)8-13)11(15)12(3)6-5-7-16-12/h10H,4-7,9H2,1-3H3
InChIKeyPAEWNUVXPFTIJF-UHFFFAOYSA-N
XLogP2.28
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide (CID 80978939) is N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide is CCN(CC(C)C#N)C(=O)C1(C)CCCS1.
What is the InChIKey of N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The InChIKey is PAEWNUVXPFTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-4-14(9-10(2)8-13)11(15)12(3)6-5-7-16-12/h10H,4-7,9H2,1-3H3.
What are the key properties of N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide?
N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide has a molecular weight of 240.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-N-ethyl-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 80978939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).