2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine

C15H21N3OS2 — CID 64532760

IUPAC2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESCC(C)N1CCOC(CSc2nc3ccc(N)cc3s2)C1
InChIInChI=1S/C15H21N3OS2/c1-10(2)18-5-6-19-12(8-18)9-20-15-17-13-4-3-11(16)7-14(13)21-15/h3-4,7,10,12H,5-6,8-9,16H2,1-2H3
InChIKeyCIPWDKLTTOFCOM-UHFFFAOYSA-N
MW323.49 g/mol
LogP3.08
Rot. Bonds4

About 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine

2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine (PubChem CID 64532760) has the molecular formula C15H21N3OS2 and a molecular weight of 323.49 g/mol. Its IUPAC name is 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
PubChem CID64532760
Molecular FormulaC15H21N3OS2
Molecular Weight323.49 g/mol
Exact Mass323.11
IUPAC Name2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine
SMILESCC(C)N1CCOC(CSc2nc3ccc(N)cc3s2)C1
InChIInChI=1S/C15H21N3OS2/c1-10(2)18-5-6-19-12(8-18)9-20-15-17-13-4-3-11(16)7-14(13)21-15/h3-4,7,10,12H,5-6,8-9,16H2,1-2H3
InChIKeyCIPWDKLTTOFCOM-UHFFFAOYSA-N
XLogP3.08
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine (CID 64532760) is 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine is CC(C)N1CCOC(CSc2nc3ccc(N)cc3s2)C1.
What is the InChIKey of 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine?
The InChIKey is CIPWDKLTTOFCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS2/c1-10(2)18-5-6-19-12(8-18)9-20-15-17-13-4-3-11(16)7-14(13)21-15/h3-4,7,10,12H,5-6,8-9,16H2,1-2H3.
What are the key properties of 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine?
2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine has a molecular weight of 323.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propan-2-ylmorpholin-2-yl)methylsulfanyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 64532760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).