N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide

C17H28N4OS — CID 54788383

IUPACN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide
SMILESN#CCCN1CCN(C(=S)NC(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C17H28N4OS/c18-9-4-10-20-11-13-21(14-12-20)17(23)19-16(22)8-7-15-5-2-1-3-6-15/h15H,1-8,10-14H2,(H,19,22,23)
InChIKeyFGCFEOXQMAOBDB-UHFFFAOYSA-N
MW336.51 g/mol
LogP2.28
Rot. Bonds5

About N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide (PubChem CID 54788383) has the molecular formula C17H28N4OS and a molecular weight of 336.51 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide
PubChem CID54788383
Molecular FormulaC17H28N4OS
Molecular Weight336.51 g/mol
Exact Mass336.20
IUPAC NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide
SMILESN#CCCN1CCN(C(=S)NC(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C17H28N4OS/c18-9-4-10-20-11-13-21(14-12-20)17(23)19-16(22)8-7-15-5-2-1-3-6-15/h15H,1-8,10-14H2,(H,19,22,23)
InChIKeyFGCFEOXQMAOBDB-UHFFFAOYSA-N
XLogP2.28
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-piperidin-2-ylpropanoyl)piperazin-1-yl]propanenitrile
CID 115348003
3-cyclohexyl-N-(cyclohexylcarbamothioyl)propanamide
CID 4934359
4-(2-cyanoethyl)-N-prop-2-enylpiperazine-1-carbothioamide
CID 54788486
4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanehydrazide
CID 4740709
4-cyclohexyl-N-[3-[4-[3-(4-cyclohexylbutanoylamino)propyl]piperazin-1-yl]propyl]butanamide
CID 70429171
1-(2-cyanoethyl)-N-cyclohexylpiperidine-4-carboxamide
CID 47464889
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide
CID 54790408
3-cyclopentyl-1-[4-(3-hydroxypropyl)piperazin-1-yl]propan-1-one
CID 110898395
2-cyano-N-[[1-(3-cyclohexylpropanoyl)piperidin-4-yl]methyl]acetamide
CID 108922113
methyl 4-[4-(2-cyanoethyl)piperazin-1-yl]-4-oxobutanoate
CID 54788082
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
3-cyclohexyl-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 4934499

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide?
The IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide (CID 54788383) is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide?
The canonical SMILES for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide is N#CCCN1CCN(C(=S)NC(=O)CCC2CCCCC2)CC1.
What is the InChIKey of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide?
The InChIKey is FGCFEOXQMAOBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS/c18-9-4-10-20-11-13-21(14-12-20)17(23)19-16(22)8-7-15-5-2-1-3-6-15/h15H,1-8,10-14H2,(H,19,22,23).
What are the key properties of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide?
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide has a molecular weight of 336.51 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-cyclohexylpropanamide is sourced from PubChem (CID 54788383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).