3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one

C7H12N2OS — CID 13281236

IUPAC3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESCC(C)C1NC2C(=O)NC2S1
InChIInChI=1S/C7H12N2OS/c1-3(2)6-8-4-5(10)9-7(4)11-6/h3-4,6-8H,1-2H3,(H,9,10)
InChIKeyKIWFDBBSSAVQGP-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.13
Rot. Bonds1

About 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one

3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one (PubChem CID 13281236) has the molecular formula C7H12N2OS and a molecular weight of 172.25 g/mol. Its IUPAC name is 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one
PubChem CID13281236
Molecular FormulaC7H12N2OS
Molecular Weight172.25 g/mol
Exact Mass172.07
IUPAC Name3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one
SMILESCC(C)C1NC2C(=O)NC2S1
InChIInChI=1S/C7H12N2OS/c1-3(2)6-8-4-5(10)9-7(4)11-6/h3-4,6-8H,1-2H3,(H,9,10)
InChIKeyKIWFDBBSSAVQGP-UHFFFAOYSA-N
XLogP0.13
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one (CID 13281236) is 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one is CC(C)C1NC2C(=O)NC2S1.
What is the InChIKey of 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one?
The InChIKey is KIWFDBBSSAVQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2OS/c1-3(2)6-8-4-5(10)9-7(4)11-6/h3-4,6-8H,1-2H3,(H,9,10).
What are the key properties of 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one?
3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one has a molecular weight of 172.25 g/mol, XLogP of 0.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-4-thia-2,6-diazabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 13281236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).