N-(2-cyanopropyl)-2-(thian-4-yl)acetamide

C11H18N2OS — CID 80709073

IUPACN-(2-cyanopropyl)-2-(thian-4-yl)acetamide
SMILESCC(C#N)CNC(=O)CC1CCSCC1
InChIInChI=1S/C11H18N2OS/c1-9(7-12)8-13-11(14)6-10-2-4-15-5-3-10/h9-10H,2-6,8H2,1H3,(H,13,14)
InChIKeyWVMGHBHVROIGJC-UHFFFAOYSA-N
MW226.34 g/mol
LogP1.80
Rot. Bonds4

About N-(2-cyanopropyl)-2-(thian-4-yl)acetamide

N-(2-cyanopropyl)-2-(thian-4-yl)acetamide (PubChem CID 80709073) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is N-(2-cyanopropyl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(2-cyanopropyl)-2-(thian-4-yl)acetamide
PubChem CID80709073
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC NameN-(2-cyanopropyl)-2-(thian-4-yl)acetamide
SMILESCC(C#N)CNC(=O)CC1CCSCC1
InChIInChI=1S/C11H18N2OS/c1-9(7-12)8-13-11(14)6-10-2-4-15-5-3-10/h9-10H,2-6,8H2,1H3,(H,13,14)
InChIKeyWVMGHBHVROIGJC-UHFFFAOYSA-N
XLogP1.80
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-cyanopropyl)acetamide
CID 79615389
N-(2-bromo-4-methylpentyl)-2-(thian-4-yl)acetamide
CID 107157564
N-[2-(2-hydroxypropylamino)ethyl]-2-(thian-4-yl)acetamide
CID 104593565
N-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
N-(3-chlorobutyl)-2-(thian-4-yl)acetamide
CID 83137171
N-(2-cyanopropyl)-2-(cyclopropylamino)acetamide
CID 62651694
N-(4-chloropentyl)-2-(thian-4-yl)acetamide
CID 106129807
methyl 2-[[2-(thian-4-yl)acetyl]amino]acetate
CID 80708805
4-methyl-6-[[2-(thian-4-yl)acetyl]amino]hexanoic acid
CID 83145581
2-cyclopentyl-N-(2-hydroxypropyl)acetamide
CID 60654176
N-(3-amino-2-methylpropyl)-2-cyclopropylacetamide
CID 62667808
N-(2-cyanopropyl)-2-morpholin-2-ylacetamide
CID 66426825

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropyl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(2-cyanopropyl)-2-(thian-4-yl)acetamide (CID 80709073) is N-(2-cyanopropyl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(2-cyanopropyl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(2-cyanopropyl)-2-(thian-4-yl)acetamide is CC(C#N)CNC(=O)CC1CCSCC1.
What is the InChIKey of N-(2-cyanopropyl)-2-(thian-4-yl)acetamide?
The InChIKey is WVMGHBHVROIGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-9(7-12)8-13-11(14)6-10-2-4-15-5-3-10/h9-10H,2-6,8H2,1H3,(H,13,14).
What are the key properties of N-(2-cyanopropyl)-2-(thian-4-yl)acetamide?
N-(2-cyanopropyl)-2-(thian-4-yl)acetamide has a molecular weight of 226.34 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropyl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 80709073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).