4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine

C11H14N2OS3 — CID 59043012

IUPAC4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine
SMILES[3H]OSSc1cc(C)c2nc(N)sc2c1C(C)C
InChIInChI=1S/C11H14N2OS3/c1-5(2)8-7(16-17-14)4-6(3)9-10(8)15-11(12)13-9/h4-5,14H,1-3H3,(H2,12,13)/i/hT
InChIKeyMYQOYLQUQOMFSG-MNYXATJNSA-N
MW288.46 g/mol
LogP4.52
Rot. Bonds4

About 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine

4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine (PubChem CID 59043012) has the molecular formula C11H14N2OS3 and a molecular weight of 288.46 g/mol. Its IUPAC name is 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine
PubChem CID59043012
Molecular FormulaC11H14N2OS3
Molecular Weight288.46 g/mol
Exact Mass288.04
IUPAC Name4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine
SMILES[3H]OSSc1cc(C)c2nc(N)sc2c1C(C)C
InChIInChI=1S/C11H14N2OS3/c1-5(2)8-7(16-17-14)4-6(3)9-10(8)15-11(12)13-9/h4-5,14H,1-3H3,(H2,12,13)/i/hT
InChIKeyMYQOYLQUQOMFSG-MNYXATJNSA-N
XLogP4.52
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-4-methyl-7-propan-2-yl-1,3-benzothiazol-2-amine
CID 170676483
5-fluoro-7-methyl-4-propan-2-yl-1,3-benzothiazol-2-amine
CID 166533290
CID 89301281
CID 89301281
2-amino-4-methyl-1,3-benzothiazol-7-ol
CID 171560062
5,7-difluoro-4-propan-2-yl-1,3-benzothiazol-2-amine
CID 164904591
2-amino-4-chloro-5,7-di(propan-2-yl)-1,3-benzothiazol-6-ol
CID 14700255
7-fluoro-4-methyl-1,3-benzothiazol-2-amine
CID 15050569
7-iodo-4-methyl-1,3-benzothiazol-2-amine
CID 130498154
ethane;7-fluoro-4-methyl-1,3-benzothiazol-2-amine
CID 170572306
5,7-dimethyl-4-propan-2-yloxy-1,3-benzothiazol-2-amine
CID 82549825
4-fluoro-7-methyl-1,3-benzothiazol-2-amine
CID 42281874
N-ethyl-6-methoxy-4-methyl-7-propan-2-yl-1,3-benzothiazol-2-amine
CID 82548734

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine (CID 59043012) is 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine is [3H]OSSc1cc(C)c2nc(N)sc2c1C(C)C.
What is the InChIKey of 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine?
The InChIKey is MYQOYLQUQOMFSG-MNYXATJNSA-N. The full InChI is InChI=1S/C11H14N2OS3/c1-5(2)8-7(16-17-14)4-6(3)9-10(8)15-11(12)13-9/h4-5,14H,1-3H3,(H2,12,13)/i/hT.
What are the key properties of 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine?
4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine has a molecular weight of 288.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-propan-2-yl-6-(tritiooxydisulfanyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 59043012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).