N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide

C11H18N2OS — CID 81451928

IUPACN-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
SMILESCC(CC#N)N(C)C(=O)C1(C)CCCS1
InChIInChI=1S/C11H18N2OS/c1-9(5-7-12)13(3)10(14)11(2)6-4-8-15-11/h9H,4-6,8H2,1-3H3
InChIKeySMZHDGRSUDZWLG-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.03
Rot. Bonds3

About N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide

N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide (PubChem CID 81451928) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
PubChem CID81451928
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC NameN-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide
SMILESCC(CC#N)N(C)C(=O)C1(C)CCCS1
InChIInChI=1S/C11H18N2OS/c1-9(5-7-12)13(3)10(14)11(2)6-4-8-15-11/h9H,4-6,8H2,1-3H3
InChIKeySMZHDGRSUDZWLG-UHFFFAOYSA-N
XLogP2.03
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide (CID 81451928) is N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide is CC(CC#N)N(C)C(=O)C1(C)CCCS1.
What is the InChIKey of N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide?
The InChIKey is SMZHDGRSUDZWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-9(5-7-12)13(3)10(14)11(2)6-4-8-15-11/h9H,4-6,8H2,1-3H3.
What are the key properties of N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide?
N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide has a molecular weight of 226.34 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-N,2-dimethylthiolane-2-carboxamide is sourced from PubChem (CID 81451928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).