2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one

C9H12N2OS — CID 3093508

IUPAC2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one
SMILESCC1(C)CC(=O)c2nc(N)sc2C1
InChIInChI=1S/C9H12N2OS/c1-9(2)3-5(12)7-6(4-9)13-8(10)11-7/h3-4H2,1-2H3,(H2,10,11)
InChIKeyCCLMKXIXHXJRAG-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.88
Rot. Bonds

About 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one

2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one (PubChem CID 3093508) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one
PubChem CID3093508
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one
SMILESCC1(C)CC(=O)c2nc(N)sc2C1
InChIInChI=1S/C9H12N2OS/c1-9(2)3-5(12)7-6(4-9)13-8(10)11-7/h3-4H2,1-2H3,(H2,10,11)
InChIKeyCCLMKXIXHXJRAG-UHFFFAOYSA-N
XLogP1.88
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one?
The IUPAC name of 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one (CID 3093508) is 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one?
The canonical SMILES for 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one is CC1(C)CC(=O)c2nc(N)sc2C1.
What is the InChIKey of 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one?
The InChIKey is CCLMKXIXHXJRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-9(2)3-5(12)7-6(4-9)13-8(10)11-7/h3-4H2,1-2H3,(H2,10,11).
What are the key properties of 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one?
2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one has a molecular weight of 196.27 g/mol, XLogP of 1.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6,6-dimethyl-5,7-dihydro-1,3-benzothiazol-4-one is sourced from PubChem (CID 3093508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).