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

C18H19N3OS2 — CID 1430511

IUPAC4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H19N3OS2/c23-18(19-12-14-4-3-11-22-14)21-9-7-13(8-10-21)17-20-15-5-1-2-6-16(15)24-17/h1-6,11,13H,7-10,12H2,(H,19,23)
InChIKeyWUPBTEJMTKBDBW-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.14
Rot. Bonds3

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

4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide (PubChem CID 1430511) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide
PubChem CID1430511
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide
SMILESS=C(NCc1ccco1)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C18H19N3OS2/c23-18(19-12-14-4-3-11-22-14)21-9-7-13(8-10-21)17-20-15-5-1-2-6-16(15)24-17/h1-6,11,13H,7-10,12H2,(H,19,23)
InChIKeyWUPBTEJMTKBDBW-UHFFFAOYSA-N
XLogP4.14
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(furan-2-ylmethylsulfanyl)ethanone
CID 21007893
4-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)piperidine-1-carbothioamide
CID 1430435
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(furan-2-yl)-1,3-thiazol-4-yl]methanone
CID 36703236
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 9388771
(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 8679090
4-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-1-carbothioamide
CID 1430503
1-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 43815642
2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-N-(2-piperidin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 59209980
N-(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 82287654
N-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]-4-tert-butylbenzamide
CID 16857544
N-[2-(4-fluorophenyl)phenyl]-2-[1-(furan-2-ylmethylcarbamothioyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 89090218
N,4-bis(furan-2-ylmethyl)piperazine-1-carbothioamide
CID 859016

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide (CID 1430511) is 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide is S=C(NCc1ccco1)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide?
The InChIKey is WUPBTEJMTKBDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c23-18(19-12-14-4-3-11-22-14)21-9-7-13(8-10-21)17-20-15-5-1-2-6-16(15)24-17/h1-6,11,13H,7-10,12H2,(H,19,23).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide?
4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide has a molecular weight of 357.50 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 1430511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).