2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine

C15H15N3S2 — CID 43682798

IUPAC2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(NC(C)c3ccncc3)cc2s1
InChIInChI=1S/C15H15N3S2/c1-10(11-5-7-16-8-6-11)17-12-3-4-13-14(9-12)20-15(18-13)19-2/h3-10,17H,1-2H3
InChIKeyQFRQVKBYYONHHJ-UHFFFAOYSA-N
MW301.44 g/mol
LogP4.59
Rot. Bonds4

About 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine

2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine (PubChem CID 43682798) has the molecular formula C15H15N3S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine
PubChem CID43682798
Molecular FormulaC15H15N3S2
Molecular Weight301.44 g/mol
Exact Mass301.07
IUPAC Name2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(NC(C)c3ccncc3)cc2s1
InChIInChI=1S/C15H15N3S2/c1-10(11-5-7-16-8-6-11)17-12-3-4-13-14(9-12)20-15(18-13)19-2/h3-10,17H,1-2H3
InChIKeyQFRQVKBYYONHHJ-UHFFFAOYSA-N
XLogP4.59
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine (CID 43682798) is 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine is CSc1nc2ccc(NC(C)c3ccncc3)cc2s1.
What is the InChIKey of 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine?
The InChIKey is QFRQVKBYYONHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3S2/c1-10(11-5-7-16-8-6-11)17-12-3-4-13-14(9-12)20-15(18-13)19-2/h3-10,17H,1-2H3.
What are the key properties of 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine?
2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine has a molecular weight of 301.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(1-pyridin-4-ylethyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 43682798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).