N-(3-aminopropyl)-N-methylthiolane-3-carboxamide

C9H18N2OS — CID 115318952

IUPACN-(3-aminopropyl)-N-methylthiolane-3-carboxamide
SMILESCN(CCCN)C(=O)C1CCSC1
InChIInChI=1S/C9H18N2OS/c1-11(5-2-4-10)9(12)8-3-6-13-7-8/h8H,2-7,10H2,1H3
InChIKeyJNBZLCVNLKLBHX-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.55
Rot. Bonds4

About N-(3-aminopropyl)-N-methylthiolane-3-carboxamide

N-(3-aminopropyl)-N-methylthiolane-3-carboxamide (PubChem CID 115318952) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-methylthiolane-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-methylthiolane-3-carboxamide
PubChem CID115318952
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC NameN-(3-aminopropyl)-N-methylthiolane-3-carboxamide
SMILESCN(CCCN)C(=O)C1CCSC1
InChIInChI=1S/C9H18N2OS/c1-11(5-2-4-10)9(12)8-3-6-13-7-8/h8H,2-7,10H2,1H3
InChIKeyJNBZLCVNLKLBHX-UHFFFAOYSA-N
XLogP0.55
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-methylthiolane-3-carboxamide?
The IUPAC name of N-(3-aminopropyl)-N-methylthiolane-3-carboxamide (CID 115318952) is N-(3-aminopropyl)-N-methylthiolane-3-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-N-methylthiolane-3-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-N-methylthiolane-3-carboxamide is CN(CCCN)C(=O)C1CCSC1.
What is the InChIKey of N-(3-aminopropyl)-N-methylthiolane-3-carboxamide?
The InChIKey is JNBZLCVNLKLBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-11(5-2-4-10)9(12)8-3-6-13-7-8/h8H,2-7,10H2,1H3.
What are the key properties of N-(3-aminopropyl)-N-methylthiolane-3-carboxamide?
N-(3-aminopropyl)-N-methylthiolane-3-carboxamide has a molecular weight of 202.32 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-methylthiolane-3-carboxamide is sourced from PubChem (CID 115318952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).