[5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine

C13H14N4S2 — CID 63758237

IUPAC[5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(C)c(Sc2nc3ccccc3s2)c1CN
InChIInChI=1S/C13H14N4S2/c1-8-9(7-14)12(17(2)16-8)19-13-15-10-5-3-4-6-11(10)18-13/h3-6H,7,14H2,1-2H3
InChIKeyIMMZTBNMXGNNFJ-UHFFFAOYSA-N
MW290.42 g/mol
LogP2.95
Rot. Bonds3

About [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine

[5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine (PubChem CID 63758237) has the molecular formula C13H14N4S2 and a molecular weight of 290.42 g/mol. Its IUPAC name is [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
PubChem CID63758237
Molecular FormulaC13H14N4S2
Molecular Weight290.42 g/mol
Exact Mass290.07
IUPAC Name[5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine
SMILESCc1nn(C)c(Sc2nc3ccccc3s2)c1CN
InChIInChI=1S/C13H14N4S2/c1-8-9(7-14)12(17(2)16-8)19-13-15-10-5-3-4-6-11(10)18-13/h3-6H,7,14H2,1-2H3
InChIKeyIMMZTBNMXGNNFJ-UHFFFAOYSA-N
XLogP2.95
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-benzylsulfanyl-1,3-dimethylpyrazol-4-yl)methanamine
CID 63758578
2-(1-methyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707851
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1,3-benzothiazole
CID 21234014
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 25250348
2-[4-(aminomethyl)-1,3-dimethylpyrazol-5-yl]sulfanyl-1H-pyrimidin-6-one
CID 63808329
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
CID 43530095
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
1,3-benzothiazol-2-ylmethyl 2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 41403321
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1,3-benzothiazole
CID 18707808
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The IUPAC name of [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine (CID 63758237) is [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine.
What is the SMILES notation for [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The canonical SMILES for [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine is Cc1nn(C)c(Sc2nc3ccccc3s2)c1CN.
What is the InChIKey of [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
The InChIKey is IMMZTBNMXGNNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S2/c1-8-9(7-14)12(17(2)16-8)19-13-15-10-5-3-4-6-11(10)18-13/h3-6H,7,14H2,1-2H3.
What are the key properties of [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine?
[5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine has a molecular weight of 290.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzothiazol-2-ylsulfanyl)-1,3-dimethylpyrazol-4-yl]methanamine is sourced from PubChem (CID 63758237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).