4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide

C20H22FN3O2S — CID 5302088

IUPAC4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCC(Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22FN3O2S/c21-15-3-1-14(2-4-15)12-22-20(27)24-9-7-16(8-10-24)23-17-5-6-18-19(11-17)26-13-25-18/h1-6,11,16,23H,7-10,12-13H2,(H,22,27)
InChIKeyOSTOITBSNXQUSH-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.51
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide

4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide (PubChem CID 5302088) has the molecular formula C20H22FN3O2S and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
PubChem CID5302088
Molecular FormulaC20H22FN3O2S
Molecular Weight387.48 g/mol
Exact Mass387.14
IUPAC Name4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
SMILESFc1ccc(CNC(=S)N2CCC(Nc3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22FN3O2S/c21-15-3-1-14(2-4-15)12-22-20(27)24-9-7-16(8-10-24)23-17-5-6-18-19(11-17)26-13-25-18/h1-6,11,16,23H,7-10,12-13H2,(H,22,27)
InChIKeyOSTOITBSNXQUSH-UHFFFAOYSA-N
XLogP3.51
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-[4-(4-fluoroanilino)piperidin-1-yl]ethanone
CID 75405673
4-(1,3-benzodioxol-5-ylamino)-N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 5302085
N-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1-carbothioamide
CID 43384686
(4aS,8aS)-N-(1,3-benzodioxol-5-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724710
N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 19653683
N-(1,3-benzodioxol-5-ylmethyl)-4-(2-chlorophenyl)piperazine-1-carbothioamide
CID 8626881
4-benzyl-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 17298095
(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95093916
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2,5-difluorophenoxy)methyl]morpholine-4-carbothioamide
CID 3866777
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413
N-(1,3-benzodioxol-5-ylmethyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 3857692
N-[1-[1-[(4-fluorophenyl)carbamothioyl]piperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 46020757

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide (CID 5302088) is 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide is Fc1ccc(CNC(=S)N2CCC(Nc3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
The InChIKey is OSTOITBSNXQUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S/c21-15-3-1-14(2-4-15)12-22-20(27)24-9-7-16(8-10-24)23-17-5-6-18-19(11-17)26-13-25-18/h1-6,11,16,23H,7-10,12-13H2,(H,22,27).
What are the key properties of 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide?
4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide has a molecular weight of 387.48 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide is sourced from PubChem (CID 5302088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).