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

C20H20N4S2 — CID 17466254

IUPAC3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione
SMILESCN(Cc1cnn(Cc2ccccc2)c1)Cn1c(=S)sc2ccccc21
InChIInChI=1S/C20H20N4S2/c1-22(15-24-18-9-5-6-10-19(18)26-20(24)25)12-17-11-21-23(14-17)13-16-7-3-2-4-8-16/h2-11,14H,12-13,15H2,1H3
InChIKeyRVXGGLWHZUGYHH-UHFFFAOYSA-N
MW380.54 g/mol
LogP4.77
Rot. Bonds6

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

3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione (PubChem CID 17466254) has the molecular formula C20H20N4S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione
PubChem CID17466254
Molecular FormulaC20H20N4S2
Molecular Weight380.54 g/mol
Exact Mass380.11
IUPAC Name3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione
SMILESCN(Cc1cnn(Cc2ccccc2)c1)Cn1c(=S)sc2ccccc21
InChIInChI=1S/C20H20N4S2/c1-22(15-24-18-9-5-6-10-19(18)26-20(24)25)12-17-11-21-23(14-17)13-16-7-3-2-4-8-16/h2-11,14H,12-13,15H2,1H3
InChIKeyRVXGGLWHZUGYHH-UHFFFAOYSA-N
XLogP4.77
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 54.77
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-[(1-benzylpyrazol-4-yl)methyl]-1,1-dimethylhydrazine
CID 83005209
1-methyl-3-[[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31388003
3-benzyl-1-[(1-benzylpyrazol-4-yl)methyl]-1-methylurea
CID 24664584
1-(difluoromethyl)-3-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]benzimidazole-2-thione
CID 31978461
3-propyl-1,3-benzothiazole-2-thione
CID 12558451
N-[(1-benzylpyrazol-4-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-carboxamide
CID 31674136
N-[(1-benzylpyrazol-4-yl)methyl]-N-methylbicyclo[1.1.0]butane-1-carboxamide
CID 166427424
N-[(1-benzylpyrazol-4-yl)methyl]-N-methylazepane-1-sulfonamide
CID 31080299
2-[(1-benzylpyrazol-4-yl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111065841
N-[(1-benzylpyrazol-4-yl)methyl]-2-methoxy-N-methylbenzamide
CID 31674674
N-[(1-benzylpyrazol-4-yl)methyl]-4-methoxy-N-methylpyrimidin-2-amine
CID 26449466
(2R)-N-[(1-benzylpyrazol-4-yl)methyl]-N-methyl-2-phenylbutanamide
CID 51925794

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione (CID 17466254) is 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione is CN(Cc1cnn(Cc2ccccc2)c1)Cn1c(=S)sc2ccccc21.
What is the InChIKey of 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione?
The InChIKey is RVXGGLWHZUGYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4S2/c1-22(15-24-18-9-5-6-10-19(18)26-20(24)25)12-17-11-21-23(14-17)13-16-7-3-2-4-8-16/h2-11,14H,12-13,15H2,1H3.
What are the key properties of 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione?
3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione has a molecular weight of 380.54 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-benzylpyrazol-4-yl)methyl-methylamino]methyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 17466254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).