5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole

C12H19NS — CID 118696672

IUPAC5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCC1CCc2sc(C(C)C)nc2C1
InChIInChI=1S/C12H19NS/c1-4-9-5-6-11-10(7-9)13-12(14-11)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyBIEMFNSPWAIDHA-UHFFFAOYSA-N
MW209.36 g/mol
LogP3.78
Rot. Bonds2

About 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole

5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole (PubChem CID 118696672) has the molecular formula C12H19NS and a molecular weight of 209.36 g/mol. Its IUPAC name is 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole.

Molecular Properties

Compound Name5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
PubChem CID118696672
Molecular FormulaC12H19NS
Molecular Weight209.36 g/mol
Exact Mass209.12
IUPAC Name5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
SMILESCCC1CCc2sc(C(C)C)nc2C1
InChIInChI=1S/C12H19NS/c1-4-9-5-6-11-10(7-9)13-12(14-11)8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyBIEMFNSPWAIDHA-UHFFFAOYSA-N
XLogP3.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The IUPAC name of 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole (CID 118696672) is 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole.
What is the SMILES notation for 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The canonical SMILES for 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole is CCC1CCc2sc(C(C)C)nc2C1.
What is the InChIKey of 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
The InChIKey is BIEMFNSPWAIDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS/c1-4-9-5-6-11-10(7-9)13-12(14-11)8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole?
5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole has a molecular weight of 209.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole is sourced from PubChem (CID 118696672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).