3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine

C12H16N2S2 — CID 64613650

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)Sc1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-8(13-3)9(2)15-12-14-10-6-4-5-7-11(10)16-12/h4-9,13H,1-3H3
InChIKeyVSBYYIIBMJNDTH-UHFFFAOYSA-N
MW252.41 g/mol
LogP3.38
Rot. Bonds4

About 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine

3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine (PubChem CID 64613650) has the molecular formula C12H16N2S2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
PubChem CID64613650
Molecular FormulaC12H16N2S2
Molecular Weight252.41 g/mol
Exact Mass252.08
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)Sc1nc2ccccc2s1
InChIInChI=1S/C12H16N2S2/c1-8(13-3)9(2)15-12-14-10-6-4-5-7-11(10)16-12/h4-9,13H,1-3H3
InChIKeyVSBYYIIBMJNDTH-UHFFFAOYSA-N
XLogP3.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 59439351
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
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
1-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-N-methylethanamine
CID 43286117
N-(1,3-benzothiazol-2-yldisulfanyl)-N-propan-2-ylpropan-2-amine
CID 21441515
2-(1,3-benzothiazol-2-ylsulfanyl)-1,1-diphenylpropan-1-ol
CID 4267801
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766
N-[2-(1,3-benzothiazol-2-ylsulfanyl)propyl]pentan-1-amine
CID 62578544
2-(1,3-benzothiazol-2-ylsulfanyl)-1-(4-chlorophenyl)propan-1-one
CID 43412942
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958
2-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-1,3-benzothiazole
CID 46558362

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine (CID 64613650) is 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine is CNC(C)C(C)Sc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine?
The InChIKey is VSBYYIIBMJNDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-8(13-3)9(2)15-12-14-10-6-4-5-7-11(10)16-12/h4-9,13H,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine?
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine has a molecular weight of 252.41 g/mol, XLogP of 3.38, 4 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)-N-methylbutan-2-amine is sourced from PubChem (CID 64613650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).