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

C11H14N2S2 — CID 7230

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine
SMILESCC(C)(C)NSc1nc2ccccc2s1
InChIInChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3
InChIKeyIUJLOAKJZQBENM-UHFFFAOYSA-N
MW238.38 g/mol
LogP3.69
Rot. Bonds2

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

N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine (PubChem CID 7230) has the molecular formula C11H14N2S2 and a molecular weight of 238.38 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine
PubChem CID7230
Molecular FormulaC11H14N2S2
Molecular Weight238.38 g/mol
Exact Mass238.06
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine
SMILESCC(C)(C)NSc1nc2ccccc2s1
InChIInChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3
InChIKeyIUJLOAKJZQBENM-UHFFFAOYSA-N
XLogP3.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine (CID 7230) is N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine is CC(C)(C)NSc1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine?
The InChIKey is IUJLOAKJZQBENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine?
N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine has a molecular weight of 238.38 g/mol, XLogP of 3.69, 2 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)-2-methylpropan-2-amine is sourced from PubChem (CID 7230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).