3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione

C14H18N2S2 — CID 822650

IUPAC3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione
SMILESCC1CCN(Cn2c(=S)sc3ccccc32)CC1
InChIInChI=1S/C14H18N2S2/c1-11-6-8-15(9-7-11)10-16-12-4-2-3-5-13(12)18-14(16)17/h2-5,11H,6-10H2,1H3
InChIKeyKZGBSDQNWIXDOV-UHFFFAOYSA-N
MW278.45 g/mol
LogP4.12
Rot. Bonds2

About 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione

3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione (PubChem CID 822650) has the molecular formula C14H18N2S2 and a molecular weight of 278.45 g/mol. Its IUPAC name is 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione
PubChem CID822650
Molecular FormulaC14H18N2S2
Molecular Weight278.45 g/mol
Exact Mass278.09
IUPAC Name3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione
SMILESCC1CCN(Cn2c(=S)sc3ccccc32)CC1
InChIInChI=1S/C14H18N2S2/c1-11-6-8-15(9-7-11)10-16-12-4-2-3-5-13(12)18-14(16)17/h2-5,11H,6-10H2,1H3
InChIKeyKZGBSDQNWIXDOV-UHFFFAOYSA-N
XLogP4.12
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-(4-cyclohexylpiperazin-1-yl)butyl)benzo(d)thiazole-2(3H)-thione
CID 17756659
2-Benzothiazolinethione, 3-(morpholinomethyl)-
CID 258808
3-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
3-Prop-2-enyl-1,3-benzothiazole-2-thione
CID 332007
3-[4-(4-Cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione
CID 58511949
2(3H)-Benzothiazolethione, compd. with N,N-diethylethanamine (1:1)
CID 3034710
1H-Pyrido(2,1-b)benzothiazolium, 2,3,4,4a-tetrahydro-10-methyl-, bromide
CID 215258
2(3H)-Benzothiazolethione, 3-((bis(2-ethylhexyl)amino)methyl)-
CID 176005
3-[(4-benzyl-1-piperazinyl)methyl]-1,3-benzothiazole-2(3H)-thione
CID 376585
3,3-Dimethyl-1-(3-methyl(3-hydrobenzothiazol-2-ylidene))butane-2-thione
CID 727481
3-(Diethylaminomethyl)-1,3-benzothiazole-2-thione
CID 748067
3-[[Cyclopropylmethyl(propyl)amino]methyl]-1,3-benzothiazole-2-thione
CID 2393437

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione (CID 822650) is 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione is CC1CCN(Cn2c(=S)sc3ccccc32)CC1.
What is the InChIKey of 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione?
The InChIKey is KZGBSDQNWIXDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S2/c1-11-6-8-15(9-7-11)10-16-12-4-2-3-5-13(12)18-14(16)17/h2-5,11H,6-10H2,1H3.
What are the key properties of 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione?
3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione has a molecular weight of 278.45 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 822650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).