N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide

C19H18N4O2S — CID 3456677

IUPACN-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
SMILESN#Cc1ccc(N2CCN(C(=S)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H18N4O2S/c20-12-14-1-4-16(5-2-14)22-7-9-23(10-8-22)19(26)21-15-3-6-17-18(11-15)25-13-24-17/h1-6,11H,7-10,13H2,(H,21,26)
InChIKeyOIYDKNQJEUIKMI-UHFFFAOYSA-N
MW366.45 g/mol
LogP2.81
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide

N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide (PubChem CID 3456677) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
PubChem CID3456677
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
SMILESN#Cc1ccc(N2CCN(C(=S)Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C19H18N4O2S/c20-12-14-1-4-16(5-2-14)22-7-9-23(10-8-22)19(26)21-15-3-6-17-18(11-15)25-13-24-17/h1-6,11H,7-10,13H2,(H,21,26)
InChIKeyOIYDKNQJEUIKMI-UHFFFAOYSA-N
XLogP2.81
TPSA60.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 52.81
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-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
1-(1,3-benzodioxol-5-yl)-3-(4-cyanophenyl)urea
CID 46860052
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
N-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoacetamide
CID 44902018
N-(1,3-benzodioxol-5-yl)-2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 42930384
N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
CID 5175978
N-(1,3-benzodioxol-5-yl)-4-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 113113934
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 23912933
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide (CID 3456677) is N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide is N#Cc1ccc(N2CCN(C(=S)Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide?
The InChIKey is OIYDKNQJEUIKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c20-12-14-1-4-16(5-2-14)22-7-9-23(10-8-22)19(26)21-15-3-6-17-18(11-15)25-13-24-17/h1-6,11H,7-10,13H2,(H,21,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide?
N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide has a molecular weight of 366.45 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3456677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).