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

C10H16N2OS — CID 81003628

IUPACN-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide
SMILESCCN(CC#N)C(=O)C1(C)CCCS1
InChIInChI=1S/C10H16N2OS/c1-3-12(7-6-11)9(13)10(2)5-4-8-14-10/h3-5,7-8H2,1-2H3
InChIKeyDCHMEMGUXDKHLW-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.64
Rot. Bonds3

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

N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide (PubChem CID 81003628) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide
PubChem CID81003628
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC NameN-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide
SMILESCCN(CC#N)C(=O)C1(C)CCCS1
InChIInChI=1S/C10H16N2OS/c1-3-12(7-6-11)9(13)10(2)5-4-8-14-10/h3-5,7-8H2,1-2H3
InChIKeyDCHMEMGUXDKHLW-UHFFFAOYSA-N
XLogP1.64
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide (CID 81003628) is N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide is CCN(CC#N)C(=O)C1(C)CCCS1.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide?
The InChIKey is DCHMEMGUXDKHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-3-12(7-6-11)9(13)10(2)5-4-8-14-10/h3-5,7-8H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide?
N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide has a molecular weight of 212.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81003628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).