(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide

C15H19N3S2 — CID 8679090

IUPAC(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C15H19N3S2/c1-2-16-15(19)18-9-5-6-11(10-18)14-17-12-7-3-4-8-13(12)20-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyBNFSQJULFPXTEY-NSHDSACASA-N
MW305.47 g/mol
LogP3.37
Rot. Bonds2

About (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide

(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide (PubChem CID 8679090) has the molecular formula C15H19N3S2 and a molecular weight of 305.47 g/mol. Its IUPAC name is (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
PubChem CID8679090
Molecular FormulaC15H19N3S2
Molecular Weight305.47 g/mol
Exact Mass305.10
IUPAC Name(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
SMILESCCNC(=S)N1CCC[C@H](c2nc3ccccc3s2)C1
InChIInChI=1S/C15H19N3S2/c1-2-16-15(19)18-9-5-6-11(10-18)14-17-12-7-3-4-8-13(12)20-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyBNFSQJULFPXTEY-NSHDSACASA-N
XLogP3.37
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 53.37
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

(3S)-3-(1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ium-4-ylpropyl)piperidine-1-carbothioamide
CID 8679137
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9388195
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-(ethylamino)pyrimidin-5-yl]methanone
CID 72874396
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[2-[(R)-ethylsulfinyl]phenyl]methanone
CID 11944505
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772647
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 25488819
[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(diethylamino)phenyl]methanone
CID 9150545
1-[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-3-ethylimidazolidine-2,4,5-trione
CID 9341876
(2R)-1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylpropan-1-one
CID 39713582
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide?
The IUPAC name of (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide (CID 8679090) is (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide.
What is the SMILES notation for (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide?
The canonical SMILES for (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide is CCNC(=S)N1CCC[C@H](c2nc3ccccc3s2)C1.
What is the InChIKey of (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide?
The InChIKey is BNFSQJULFPXTEY-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3S2/c1-2-16-15(19)18-9-5-6-11(10-18)14-17-12-7-3-4-8-13(12)20-14/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,16,19)/t11-/m0/s1.
What are the key properties of (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide?
(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide has a molecular weight of 305.47 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide is sourced from PubChem (CID 8679090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).