N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine

C13H16N2S2 — CID 79942790

IUPACN-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine
SMILESCC1CC(NCc2nc3ccccc3s2)CS1
InChIInChI=1S/C13H16N2S2/c1-9-6-10(8-16-9)14-7-13-15-11-4-2-3-5-12(11)17-13/h2-5,9-10,14H,6-8H2,1H3
InChIKeyVLWOVOQSCQPSFI-UHFFFAOYSA-N
MW264.42 g/mol
LogP3.28
Rot. Bonds3

About N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine

N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine (PubChem CID 79942790) has the molecular formula C13H16N2S2 and a molecular weight of 264.42 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine
PubChem CID79942790
Molecular FormulaC13H16N2S2
Molecular Weight264.42 g/mol
Exact Mass264.08
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine
SMILESCC1CC(NCc2nc3ccccc3s2)CS1
InChIInChI=1S/C13H16N2S2/c1-9-6-10(8-16-9)14-7-13-15-11-4-2-3-5-12(11)17-13/h2-5,9-10,14H,6-8H2,1H3
InChIKeyVLWOVOQSCQPSFI-UHFFFAOYSA-N
XLogP3.28
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-3,5-dimethylcyclohexan-1-amine
CID 64724022
N-(1,3-benzothiazol-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501242
N-(1,3-benzothiazol-2-ylmethyl)-3,3,5-trimethylcyclohexan-1-amine
CID 43080809
4-(1,3-benzothiazol-2-ylmethylamino)cyclohexan-1-ol
CID 103603751
N-(1,3-benzothiazol-2-ylmethyl)-1-ethylpiperidin-4-amine
CID 28665108
N-(1,3-benzothiazol-2-ylmethyl)-3,3-dimethylcyclopentan-1-amine
CID 80692058
N-(1,3-benzothiazol-2-ylmethyl)-4-ethylcycloheptan-1-amine
CID 65082467
5-(1,3-benzothiazol-2-ylmethylamino)-1-methylpiperidin-2-one
CID 64656359
(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461516
N-(1,3-benzothiazol-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 61309719
N-[[2-(1,3-benzothiazol-2-ylmethyl)phenyl]methyl]cyclopropanamine
CID 79825698
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine (CID 79942790) is N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine is CC1CC(NCc2nc3ccccc3s2)CS1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine?
The InChIKey is VLWOVOQSCQPSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S2/c1-9-6-10(8-16-9)14-7-13-15-11-4-2-3-5-12(11)17-13/h2-5,9-10,14H,6-8H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine?
N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine has a molecular weight of 264.42 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-5-methylthiolan-3-amine is sourced from PubChem (CID 79942790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).