4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide

C19H18FN3S2 — CID 1430435

IUPAC4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H18FN3S2/c20-14-5-7-15(8-6-14)21-19(24)23-11-9-13(10-12-23)18-22-16-3-1-2-4-17(16)25-18/h1-8,13H,9-12H2,(H,21,24)
InChIKeyRBKSQUXRXWJKSO-UHFFFAOYSA-N
MW371.51 g/mol
LogP5.01
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide

4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide (PubChem CID 1430435) has the molecular formula C19H18FN3S2 and a molecular weight of 371.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
PubChem CID1430435
Molecular FormulaC19H18FN3S2
Molecular Weight371.51 g/mol
Exact Mass371.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C19H18FN3S2/c20-14-5-7-15(8-6-14)21-19(24)23-11-9-13(10-12-23)18-22-16-3-1-2-4-17(16)25-18/h1-8,13H,9-12H2,(H,21,24)
InChIKeyRBKSQUXRXWJKSO-UHFFFAOYSA-N
XLogP5.01
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(4-fluorophenyl)-2-phenylacetamide
CID 2563574
2-[1-[1-(2,4-difluorophenyl)ethenyl]piperidin-4-yl]-1,3-benzothiazole
CID 158669564
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 51291780
4-(1,3-benzothiazol-2-yl)-N-(4-sulfamoylphenyl)piperidine-1-carboxamide
CID 27869090
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide
CID 1430511
N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
CID 16857544
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879
2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 9337536
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide
CID 1430503
2-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 27782474
(2R)-2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(4-fluorophenyl)propanamide
CID 9388297

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide (CID 1430435) is 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide is Fc1ccc(NC(=S)N2CCC(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide?
The InChIKey is RBKSQUXRXWJKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3S2/c20-14-5-7-15(8-6-14)21-19(24)23-11-9-13(10-12-23)18-22-16-3-1-2-4-17(16)25-18/h1-8,13H,9-12H2,(H,21,24).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide?
4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide has a molecular weight of 371.51 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1430435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).