N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide

C10H16N2OS — CID 81451532

IUPACN-(3-cyanopropyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCCCC#N)CCCS1
InChIInChI=1S/C10H16N2OS/c1-10(5-4-8-14-10)9(13)12-7-3-2-6-11/h2-5,7-8H2,1H3,(H,12,13)
InChIKeyKGIUTJPAXPETIJ-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.69
Rot. Bonds4

About N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide

N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide (PubChem CID 81451532) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-2-methylthiolane-2-carboxamide
PubChem CID81451532
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC NameN-(3-cyanopropyl)-2-methylthiolane-2-carboxamide
SMILESCC1(C(=O)NCCCC#N)CCCS1
InChIInChI=1S/C10H16N2OS/c1-10(5-4-8-14-10)9(13)12-7-3-2-6-11/h2-5,7-8H2,1H3,(H,12,13)
InChIKeyKGIUTJPAXPETIJ-UHFFFAOYSA-N
XLogP1.69
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxypentyl)-2-methylthiolane-2-carboxamide
CID 107300160
N-(5-hydroxypentyl)-2-methylthiolane-2-carboxamide
CID 107318890
N-(2-aminoethyl)-2-methylthiolane-2-carboxamide
CID 81450452
N-(4-amino-4-sulfanylidenebutyl)-2-methylthiolane-2-carboxamide
CID 81450257
N-(3-chlorobutyl)-2-methylthiolane-2-carboxamide
CID 114301927
N-[2-(ethylamino)ethyl]-2-methylthiolane-2-carboxamide
CID 81452022
2-hydroxy-3-[(2-methylthiolane-2-carbonyl)amino]propanoic acid
CID 81451719
N-(2-aminobutyl)-2-methylthiolane-2-carboxamide
CID 81450732
N-(3,3-difluoro-2-hydroxypropyl)-2-methylthiolane-2-carboxamide
CID 103774505
N-(2-bromoprop-2-enyl)-2-methylthiolane-2-carboxamide
CID 115701886
N-(1-chloropropan-2-yl)-2-methylthiolane-2-carboxamide
CID 114299643
2-methyl-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]thiolane-2-carboxamide
CID 81003927

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide?
The IUPAC name of N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide (CID 81451532) is N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide.
What is the SMILES notation for N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide?
The canonical SMILES for N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide is CC1(C(=O)NCCCC#N)CCCS1.
What is the InChIKey of N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide?
The InChIKey is KGIUTJPAXPETIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-10(5-4-8-14-10)9(13)12-7-3-2-6-11/h2-5,7-8H2,1H3,(H,12,13).
What are the key properties of N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide?
N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide has a molecular weight of 212.32 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-2-methylthiolane-2-carboxamide is sourced from PubChem (CID 81451532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).