6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

C8H11N3OS — CID 22750473

IUPAC6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)SC2C(N)C(=O)N2C1C#N
InChIInChI=1S/C8H11N3OS/c1-8(2)4(3-9)11-6(12)5(10)7(11)13-8/h4-5,7H,10H2,1-2H3
InChIKeyWFJMRVARTHEOQS-UHFFFAOYSA-N
MW197.26 g/mol
LogP-0.10
Rot. Bonds

About 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile

6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (PubChem CID 22750473) has the molecular formula C8H11N3OS and a molecular weight of 197.26 g/mol. Its IUPAC name is 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.

Molecular Properties

Compound Name6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
PubChem CID22750473
Molecular FormulaC8H11N3OS
Molecular Weight197.26 g/mol
Exact Mass197.06
IUPAC Name6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile
SMILESCC1(C)SC2C(N)C(=O)N2C1C#N
InChIInChI=1S/C8H11N3OS/c1-8(2)4(3-9)11-6(12)5(10)7(11)13-8/h4-5,7H,10H2,1-2H3
InChIKeyWFJMRVARTHEOQS-UHFFFAOYSA-N
XLogP-0.10
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The IUPAC name of 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile (CID 22750473) is 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile.
What is the SMILES notation for 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The canonical SMILES for 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is CC1(C)SC2C(N)C(=O)N2C1C#N.
What is the InChIKey of 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
The InChIKey is WFJMRVARTHEOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3OS/c1-8(2)4(3-9)11-6(12)5(10)7(11)13-8/h4-5,7H,10H2,1-2H3.
What are the key properties of 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile?
6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile has a molecular weight of 197.26 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonitrile is sourced from PubChem (CID 22750473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).