1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine

C13H18N2S2 — CID 114222019

IUPAC1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine
SMILESCSCC(C)C(N)Cc1nc2ccccc2s1
InChIInChI=1S/C13H18N2S2/c1-9(8-16-2)10(14)7-13-15-11-5-3-4-6-12(11)17-13/h3-6,9-10H,7-8,14H2,1-2H3
InChIKeyOCRGIUILTYXIJX-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.17
Rot. Bonds5

About 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine

1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 114222019) has the molecular formula C13H18N2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine
PubChem CID114222019
Molecular FormulaC13H18N2S2
Molecular Weight266.43 g/mol
Exact Mass266.09
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine
SMILESCSCC(C)C(N)Cc1nc2ccccc2s1
InChIInChI=1S/C13H18N2S2/c1-9(8-16-2)10(14)7-13-15-11-5-3-4-6-12(11)17-13/h3-6,9-10H,7-8,14H2,1-2H3
InChIKeyOCRGIUILTYXIJX-UHFFFAOYSA-N
XLogP3.17
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520110
1-(1,3-benzothiazol-2-yl)-3-phenylpentan-2-amine
CID 105016121
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-ylmethylsulfanyl)butan-2-amine
CID 104631197
1-(1,3-benzothiazol-2-yl)-N-methyl-3-(2-methylpropylsulfanyl)propan-2-amine
CID 79819432
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
2-(2-chloro-4-methylpentyl)-1,3-benzothiazole
CID 66461954
(2R,3S)-3-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]sulfanylbutan-2-ol
CID 96958224
2-(2-chlorobutyl)-1,3-benzothiazole
CID 63202547

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine (CID 114222019) is 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine is CSCC(C)C(N)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is OCRGIUILTYXIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-9(8-16-2)10(14)7-13-15-11-5-3-4-6-12(11)17-13/h3-6,9-10H,7-8,14H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine?
1-(1,3-benzothiazol-2-yl)-3-methyl-4-methylsulfanylbutan-2-amine has a molecular weight of 266.43 g/mol, XLogP of 3.17, 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-yl)-3-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 114222019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).