1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea

C13H19N3O2S — CID 20504323

IUPAC1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)c1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H19N3O2S/c1-13(2)6-8-10(9(17)7-13)19-11(14-8)16(5)12(18)15(3)4/h6-7H2,1-5H3
InChIKeyCULVPZBJZTVQOY-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.42
Rot. Bonds1

About 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea

1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea (PubChem CID 20504323) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea
PubChem CID20504323
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)c1nc2c(s1)C(=O)CC(C)(C)C2
InChIInChI=1S/C13H19N3O2S/c1-13(2)6-8-10(9(17)7-13)19-11(14-8)16(5)12(18)15(3)4/h6-7H2,1-5H3
InChIKeyCULVPZBJZTVQOY-UHFFFAOYSA-N
XLogP2.42
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea?
The IUPAC name of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea (CID 20504323) is 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea.
What is the SMILES notation for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea?
The canonical SMILES for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea is CN(C)C(=O)N(C)c1nc2c(s1)C(=O)CC(C)(C)C2.
What is the InChIKey of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea?
The InChIKey is CULVPZBJZTVQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(2)6-8-10(9(17)7-13)19-11(14-8)16(5)12(18)15(3)4/h6-7H2,1-5H3.
What are the key properties of 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea?
1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea has a molecular weight of 281.38 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-7-oxo-4,6-dihydro-1,3-benzothiazol-2-yl)-1,3,3-trimethylurea is sourced from PubChem (CID 20504323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).