N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine

C13H18N2S2 — CID 7228

IUPACN-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(Sc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C13H18N2S2/c1-9(2)15(10(3)4)17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3
InChIKeyILSQBBRAYMWZLQ-UHFFFAOYSA-N
MW266.44 g/mol
LogP4.42
Rot. Bonds4

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

N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine (PubChem CID 7228) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine
PubChem CID7228
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC NameN-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine
SMILESCC(C)N(Sc1nc2ccccc2s1)C(C)C
InChIInChI=1S/C13H18N2S2/c1-9(2)15(10(3)4)17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3
InChIKeyILSQBBRAYMWZLQ-UHFFFAOYSA-N
XLogP4.42
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine (CID 7228) is N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine is CC(C)N(Sc1nc2ccccc2s1)C(C)C.
What is the InChIKey of N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine?
The InChIKey is ILSQBBRAYMWZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-9(2)15(10(3)4)17-13-14-11-7-5-6-8-12(11)16-13/h5-10H,1-4H3.
What are the key properties of N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine?
N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine has a molecular weight of 266.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylsulfanyl)-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 7228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).