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

C11H14N2S2 — CID 21196958

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
SMILESCCC(C)NSc1nc2ccccc2s1
InChIInChI=1S/C11H14N2S2/c1-3-8(2)13-15-11-12-9-6-4-5-7-10(9)14-11/h4-8,13H,3H2,1-2H3
InChIKeyZRWRRNLNASXEBY-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.69
Rot. Bonds4

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

N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine (PubChem CID 21196958) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
PubChem CID21196958
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
SMILESCCC(C)NSc1nc2ccccc2s1
InChIInChI=1S/C11H14N2S2/c1-3-8(2)13-15-11-12-9-6-4-5-7-10(9)14-11/h4-8,13H,3H2,1-2H3
InChIKeyZRWRRNLNASXEBY-UHFFFAOYSA-N
XLogP3.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
(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
3-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-1-ol
CID 66009891
N-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 45077506
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine;2-methylpropan-2-amine
CID 88838043
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
2-[(4-butan-2-ylphenyl)methylsulfanyl]-1,3-benzothiazole
CID 59651448
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylheptan-2-amine
CID 21196957
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64613650
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine (CID 21196958) is N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine is CCC(C)NSc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine?
The InChIKey is ZRWRRNLNASXEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c1-3-8(2)13-15-11-12-9-6-4-5-7-10(9)14-11/h4-8,13H,3H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine?
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine has a molecular weight of 238.38 g/mol, XLogP of 3.69, 4 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-ylsulfanyl)butan-2-amine is sourced from PubChem (CID 21196958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).