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

C15H17ClN4OS — CID 54788356

IUPAC3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
SMILESN#CCCN1CCN(C(=S)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H17ClN4OS/c16-13-4-1-3-12(11-13)14(21)18-15(22)20-9-7-19(8-10-20)6-2-5-17/h1,3-4,11H,2,6-10H2,(H,18,21,22)
InChIKeyWTHUTBIYSMLOMO-UHFFFAOYSA-N
MW336.85 g/mol
LogP1.89
Rot. Bonds3

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

3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide (PubChem CID 54788356) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
PubChem CID54788356
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
SMILESN#CCCN1CCN(C(=S)NC(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H17ClN4OS/c16-13-4-1-3-12(11-13)14(21)18-15(22)20-9-7-19(8-10-20)6-2-5-17/h1,3-4,11H,2,6-10H2,(H,18,21,22)
InChIKeyWTHUTBIYSMLOMO-UHFFFAOYSA-N
XLogP1.89
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 51.89
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

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
CID 54788365
3-chloro-N-(4-methylpiperidine-1-carbothioyl)benzamide
CID 4940435
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
[4-(2-chloroethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 39161623
6-[(3-chlorobenzoyl)amino]-2-[4-(2-cyanoethyl)piperazin-1-yl]quinoline-4-carboxylic acid
CID 46327023

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide?
The IUPAC name of 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide (CID 54788356) is 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide is N#CCCN1CCN(C(=S)NC(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide?
The InChIKey is WTHUTBIYSMLOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4OS/c16-13-4-1-3-12(11-13)14(21)18-15(22)20-9-7-19(8-10-20)6-2-5-17/h1,3-4,11H,2,6-10H2,(H,18,21,22).
What are the key properties of 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide?
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide has a molecular weight of 336.85 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide is sourced from PubChem (CID 54788356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).