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

C18H19N3O2S — CID 978175

IUPACN-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H19N3O2S/c24-18(19-14-6-7-16-17(12-14)23-13-22-16)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,19,24)
InChIKeyVTOQJSNOCQUEGP-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.93
Rot. Bonds2

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

N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide (PubChem CID 978175) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
PubChem CID978175
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H19N3O2S/c24-18(19-14-6-7-16-17(12-14)23-13-22-16)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,19,24)
InChIKeyVTOQJSNOCQUEGP-UHFFFAOYSA-N
XLogP2.93
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-yl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3456677
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 3766128
N-(1,3-benzodioxol-5-yl)-4-(2-thiophen-2-ylethyl)piperazine-1-carbothioamide
CID 5175978
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
4-(3-acetylphenyl)-N-(1,3-benzodioxol-5-yl)piperazine-1-carboxamide
CID 113114155
N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 23912933

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide (CID 978175) is N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide is S=C(Nc1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide?
The InChIKey is VTOQJSNOCQUEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c24-18(19-14-6-7-16-17(12-14)23-13-22-16)21-10-8-20(9-11-21)15-4-2-1-3-5-15/h1-7,12H,8-11,13H2,(H,19,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide?
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide has a molecular weight of 341.44 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 978175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).