3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine

C12H16N2S2 — CID 43530092

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
SMILESCCC(CCN)Sc1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-2-9(7-8-13)15-12-14-10-5-3-4-6-11(10)16-12/h3-6,9H,2,7-8,13H2,1H3
InChIKeyFKQXKRMKMVASFC-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.52
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine

3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine (PubChem CID 43530092) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
PubChem CID43530092
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
SMILESCCC(CCN)Sc1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-2-9(7-8-13)15-12-14-10-5-3-4-6-11(10)16-12/h3-6,9H,2,7-8,13H2,1H3
InChIKeyFKQXKRMKMVASFC-UHFFFAOYSA-N
XLogP3.52
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide
CID 43368991
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
2-[(2S)-but-3-yn-2-yl]sulfanyl-1,3-benzothiazole
CID 94044815
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
2-(1,3-benzothiazol-2-ylsulfanyl)octanoic acid
CID 18416965
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine (CID 43530092) is 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine is CCC(CCN)Sc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine?
The InChIKey is FKQXKRMKMVASFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-2-9(7-8-13)15-12-14-10-5-3-4-6-11(10)16-12/h3-6,9H,2,7-8,13H2,1H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine?
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine has a molecular weight of 252.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine is sourced from PubChem (CID 43530092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).