1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione

C17H20N4S2 — CID 9330282

IUPAC1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione
SMILESCn1ccn(CN2CCCC[C@H]2c2nc3ccccc3s2)c1=S
InChIInChI=1S/C17H20N4S2/c1-19-10-11-21(17(19)22)12-20-9-5-4-7-14(20)16-18-13-6-2-3-8-15(13)23-16/h2-3,6,8,10-11,14H,4-5,7,9,12H2,1H3/t14-/m0/s1
InChIKeyJNFCCGZGYGFTMZ-AWEZNQCLSA-N
MW344.51 g/mol
LogP4.35
Rot. Bonds3

About 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione

1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione (PubChem CID 9330282) has the molecular formula C17H20N4S2 and a molecular weight of 344.51 g/mol. Its IUPAC name is 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione
PubChem CID9330282
Molecular FormulaC17H20N4S2
Molecular Weight344.51 g/mol
Exact Mass344.11
IUPAC Name1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione
SMILESCn1ccn(CN2CCCC[C@H]2c2nc3ccccc3s2)c1=S
InChIInChI=1S/C17H20N4S2/c1-19-10-11-21(17(19)22)12-20-9-5-4-7-14(20)16-18-13-6-2-3-8-15(13)23-16/h2-3,6,8,10-11,14H,4-5,7,9,12H2,1H3/t14-/m0/s1
InChIKeyJNFCCGZGYGFTMZ-AWEZNQCLSA-N
XLogP4.35
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propylimidazolidine-2,4,5-trione
CID 18093302
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9330458
3-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole-2-thione
CID 9244294
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-piperidin-1-ylethanone
CID 9135313
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(methylcarbamoyl)acetamide
CID 9135558
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9135310
N-(4-acetamidophenyl)-2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetamide
CID 9135294
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-(2-methylpropyl)acetamide
CID 9135401
3-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 31388680
3-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]propanenitrile
CID 26607611
4-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]butan-1-ol
CID 110931453

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione?
The IUPAC name of 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione (CID 9330282) is 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione.
What is the SMILES notation for 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione?
The canonical SMILES for 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione is Cn1ccn(CN2CCCC[C@H]2c2nc3ccccc3s2)c1=S.
What is the InChIKey of 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione?
The InChIKey is JNFCCGZGYGFTMZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N4S2/c1-19-10-11-21(17(19)22)12-20-9-5-4-7-14(20)16-18-13-6-2-3-8-15(13)23-16/h2-3,6,8,10-11,14H,4-5,7,9,12H2,1H3/t14-/m0/s1.
What are the key properties of 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione?
1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione has a molecular weight of 344.51 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-methylimidazole-2-thione is sourced from PubChem (CID 9330282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).