3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione

C17H19N3S3 — CID 30245525

IUPAC3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1CN1CCN(Cc2cccs2)CC1
InChIInChI=1S/C17H19N3S3/c21-17-20(15-5-1-2-6-16(15)23-17)13-19-9-7-18(8-10-19)12-14-4-3-11-22-14/h1-6,11H,7-10,12-13H2
InChIKeyQVFZHVMMECLBQA-UHFFFAOYSA-N
MW361.56 g/mol
LogP4.27
Rot. Bonds4

About 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione

3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione (PubChem CID 30245525) has the molecular formula C17H19N3S3 and a molecular weight of 361.56 g/mol. Its IUPAC name is 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione
PubChem CID30245525
Molecular FormulaC17H19N3S3
Molecular Weight361.56 g/mol
Exact Mass361.07
IUPAC Name3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1CN1CCN(Cc2cccs2)CC1
InChIInChI=1S/C17H19N3S3/c21-17-20(15-5-1-2-6-16(15)23-17)13-19-9-7-18(8-10-19)12-14-4-3-11-22-14/h1-6,11H,7-10,12-13H2
InChIKeyQVFZHVMMECLBQA-UHFFFAOYSA-N
XLogP4.27
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.56
LogP ≤ 54.27
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

2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
CID 46815897
4-(thiophen-2-ylmethyl)thiomorpholine
CID 792399
4-(thiophen-2-ylmethyl)piperazine-1-carbaldehyde
CID 60679812
2-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-3-thione
CID 43029562
3-ethyl-1,3-benzothiazole-2-thione
CID 597606
1-(thiophen-2-ylmethyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-ylidene]amino]piperidin-4-imine
CID 139216002
1-(thiophen-2-ylmethyl)piperazine
CID 566208
3,9-bis(thiophen-2-ylmethyl)-3,9-diazaspiro[5.5]undecane
CID 97370579
1-(thiophen-2-ylmethyl)piperidin-4-amine;dihydrochloride
CID 22748866
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
propane;4-(thiophen-2-ylmethyl)morpholine
CID 142296614

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione (CID 30245525) is 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione is S=c1sc2ccccc2n1CN1CCN(Cc2cccs2)CC1.
What is the InChIKey of 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione?
The InChIKey is QVFZHVMMECLBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3S3/c21-17-20(15-5-1-2-6-16(15)23-17)13-19-9-7-18(8-10-19)12-14-4-3-11-22-14/h1-6,11H,7-10,12-13H2.
What are the key properties of 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione?
3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione has a molecular weight of 361.56 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 30245525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).