2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole

C9H14N2S — CID 83683994

IUPAC2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole
SMILESCC(C)(C)c1nc2c(s1)CNC2
InChIInChI=1S/C9H14N2S/c1-9(2,3)8-11-6-4-10-5-7(6)12-8/h10H,4-5H2,1-3H3
InChIKeyFXAGMULALNSHKF-UHFFFAOYSA-N
MW182.29 g/mol
LogP2.04
Rot. Bonds

About 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole

2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole (PubChem CID 83683994) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole.

Molecular Properties

Compound Name2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole
PubChem CID83683994
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole
SMILESCC(C)(C)c1nc2c(s1)CNC2
InChIInChI=1S/C9H14N2S/c1-9(2,3)8-11-6-4-10-5-7(6)12-8/h10H,4-5H2,1-3H3
InChIKeyFXAGMULALNSHKF-UHFFFAOYSA-N
XLogP2.04
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole?
The IUPAC name of 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole (CID 83683994) is 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole.
What is the SMILES notation for 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole?
The canonical SMILES for 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole is CC(C)(C)c1nc2c(s1)CNC2.
What is the InChIKey of 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole?
The InChIKey is FXAGMULALNSHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-9(2,3)8-11-6-4-10-5-7(6)12-8/h10H,4-5H2,1-3H3.
What are the key properties of 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole?
2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole has a molecular weight of 182.29 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazole is sourced from PubChem (CID 83683994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).