1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine

C12H16N2S2 — CID 104631197

IUPAC1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
SMILESCCC(N)CSCc1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-2-9(13)7-15-8-12-14-10-5-3-4-6-11(10)16-12/h3-6,9H,2,7-8,13H2,1H3
InChIKeyLCDSNAOJCOSDJW-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.27
Rot. Bonds5

About 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine

1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine (PubChem CID 104631197) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
PubChem CID104631197
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
SMILESCCC(N)CSCc1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-2-9(13)7-15-8-12-14-10-5-3-4-6-11(10)16-12/h3-6,9H,2,7-8,13H2,1H3
InChIKeyLCDSNAOJCOSDJW-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1,3-benzothiazol-2-ylmethylsulfanyl)propanoic acid
CID 107773522
1,3-benzothiazol-2-ylmethylsulfanylmethanethiol
CID 152704956
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine
CID 114222019
1-[4-(1,3-benzothiazol-2-ylmethyl)phenoxy]butan-2-amine
CID 71198623
2-(1,3-benzothiazol-2-ylmethylsulfanyl)butanoic acid
CID 105352800
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
3-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 104631541
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547
2-(1,3-benzothiazol-2-ylmethylsulfanyl)propan-1-ol
CID 115659415
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine (CID 104631197) is 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine is CCC(N)CSCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine?
The InChIKey is LCDSNAOJCOSDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-2-9(13)7-15-8-12-14-10-5-3-4-6-11(10)16-12/h3-6,9H,2,7-8,13H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine?
1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine has a molecular weight of 252.41 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine is sourced from PubChem (CID 104631197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).