N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine

C13H17N3S2 — CID 62976149

IUPACN-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(NC3CCN(C)C3)cc2s1
InChIInChI=1S/C13H17N3S2/c1-16-6-5-10(8-16)14-9-3-4-11-12(7-9)18-13(15-11)17-2/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyWOMVHEDMWKRATG-UHFFFAOYSA-N
MW279.43 g/mol
LogP3.13
Rot. Bonds3

About N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine

N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine (PubChem CID 62976149) has the molecular formula C13H17N3S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
PubChem CID62976149
Molecular FormulaC13H17N3S2
Molecular Weight279.43 g/mol
Exact Mass279.09
IUPAC NameN-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(NC3CCN(C)C3)cc2s1
InChIInChI=1S/C13H17N3S2/c1-16-6-5-10(8-16)14-9-3-4-11-12(7-9)18-13(15-11)17-2/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyWOMVHEDMWKRATG-UHFFFAOYSA-N
XLogP3.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine (CID 62976149) is N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine is CSc1nc2ccc(NC3CCN(C)C3)cc2s1.
What is the InChIKey of N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The InChIKey is WOMVHEDMWKRATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S2/c1-16-6-5-10(8-16)14-9-3-4-11-12(7-9)18-13(15-11)17-2/h3-4,7,10,14H,5-6,8H2,1-2H3.
What are the key properties of N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine?
N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 279.43 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrrolidin-3-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 62976149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).