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

C16H20N4OS — CID 54788282

IUPACN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C16H20N4OS/c1-13-3-5-14(6-4-13)15(21)18-16(22)20-11-9-19(10-12-20)8-2-7-17/h3-6H,2,8-12H2,1H3,(H,18,21,22)
InChIKeyMTKLRKIOLQWWOG-UHFFFAOYSA-N
MW316.43 g/mol
LogP1.54
Rot. Bonds3

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

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide (PubChem CID 54788282) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
PubChem CID54788282
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1
InChIInChI=1S/C16H20N4OS/c1-13-3-5-14(6-4-13)15(21)18-16(22)20-11-9-19(10-12-20)8-2-7-17/h3-6H,2,8-12H2,1H3,(H,18,21,22)
InChIKeyMTKLRKIOLQWWOG-UHFFFAOYSA-N
XLogP1.54
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 51.54
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]-4-ethoxybenzamide
CID 54788365
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 54788357
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
4-[4-(2-cyanoethyl)piperazin-1-yl]-3-[(4-methylbenzoyl)amino]benzoic acid
CID 46285219
1-[(4-methylbenzoyl)carbamothioyl]piperidine-4-carboxylic acid
CID 91687694
N-(4-methylpiperazine-1-carbothioyl)-4-phenylbenzamide
CID 974369
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide (CID 54788282) is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The canonical SMILES for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)cc1.
What is the InChIKey of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide?
The InChIKey is MTKLRKIOLQWWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-13-3-5-14(6-4-13)15(21)18-16(22)20-11-9-19(10-12-20)8-2-7-17/h3-6H,2,8-12H2,1H3,(H,18,21,22).
What are the key properties of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide?
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide has a molecular weight of 316.43 g/mol, XLogP of 1.54, 3 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]-4-methylbenzamide is sourced from PubChem (CID 54788282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).