4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide

C20H21F2N3O3S — CID 1190097

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESFC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H21F2N3O3S/c21-19(22)28-16-4-2-15(3-5-16)23-20(29)25-9-7-24(8-10-25)12-14-1-6-17-18(11-14)27-13-26-17/h1-6,11,19H,7-10,12-13H2,(H,23,29)
InChIKeyRMOBWYKOSNFICL-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.53
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide

4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide (PubChem CID 1190097) has the molecular formula C20H21F2N3O3S and a molecular weight of 421.47 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
PubChem CID1190097
Molecular FormulaC20H21F2N3O3S
Molecular Weight421.47 g/mol
Exact Mass421.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESFC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H21F2N3O3S/c21-19(22)28-16-4-2-15(3-5-16)23-20(29)25-9-7-24(8-10-25)12-14-1-6-17-18(11-14)27-13-26-17/h1-6,11,19H,7-10,12-13H2,(H,23,29)
InChIKeyRMOBWYKOSNFICL-UHFFFAOYSA-N
XLogP3.53
TPSA46.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.53
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-(difluoromethoxy)phenyl]-4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazine-1-carbothioamide
CID 8500214
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 2260888
N-(4-anilinophenyl)-4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioamide
CID 1295709
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 108989994
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 3192010
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 43818915
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11920739
4-(1,3-benzodioxol-5-ylmethyl)-N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18556869
4-(1,3-benzodioxol-5-ylmethyl)-N-octylpiperazine-1-carbothioamide
CID 3192015
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(4-propan-2-ylphenyl)acetamide
CID 44902790
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide (CID 1190097) is 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide is FC(F)Oc1ccc(NC(=S)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide?
The InChIKey is RMOBWYKOSNFICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S/c21-19(22)28-16-4-2-15(3-5-16)23-20(29)25-9-7-24(8-10-25)12-14-1-6-17-18(11-14)27-13-26-17/h1-6,11,19H,7-10,12-13H2,(H,23,29).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide has a molecular weight of 421.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-[4-(difluoromethoxy)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1190097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).