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

C18H24N4O2S — CID 54788357

IUPACN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)c1
InChIInChI=1S/C18H24N4O2S/c1-2-13-24-16-6-3-5-15(14-16)17(23)20-18(25)22-11-9-21(10-12-22)8-4-7-19/h3,5-6,14H,2,4,8-13H2,1H3,(H,20,23,25)
InChIKeyZALCGCUOIMEOET-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.02
Rot. Bonds6

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

N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide (PubChem CID 54788357) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
PubChem CID54788357
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC NameN-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)c1
InChIInChI=1S/C18H24N4O2S/c1-2-13-24-16-6-3-5-15(14-16)17(23)20-18(25)22-11-9-21(10-12-22)8-4-7-19/h3,5-6,14H,2,4,8-13H2,1H3,(H,20,23,25)
InChIKeyZALCGCUOIMEOET-UHFFFAOYSA-N
XLogP2.02
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylpiperazine-1-carbothioyl)-3-propoxybenzamide
CID 4960315
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
3-chloro-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]benzamide
CID 54788356
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-ethoxybenzamide
CID 54788365
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-nitrobenzamide
CID 54788370
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methoxyethoxy)benzamide
CID 54788266
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 54788282
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17174789
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
CID 17174821
3-bromo-N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-(2-methylpropoxy)benzamide
CID 54788393
N-[4-(4-methoxy-2-nitrophenyl)piperazine-1-carbothioyl]-3-propoxybenzamide
CID 17102874
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide?
The IUPAC name of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide (CID 54788357) is N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide?
The canonical SMILES for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC(=S)N2CCN(CCC#N)CC2)c1.
What is the InChIKey of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide?
The InChIKey is ZALCGCUOIMEOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-2-13-24-16-6-3-5-15(14-16)17(23)20-18(25)22-11-9-21(10-12-22)8-4-7-19/h3,5-6,14H,2,4,8-13H2,1H3,(H,20,23,25).
What are the key properties of N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide?
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide has a molecular weight of 360.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-3-propoxybenzamide is sourced from PubChem (CID 54788357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).