3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea

C12H19N3OS — CID 71876557

IUPAC3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
SMILESCCNC(=O)N(C)C1CCCc2nc(C)sc21
InChIInChI=1S/C12H19N3OS/c1-4-13-12(16)15(3)10-7-5-6-9-11(10)17-8(2)14-9/h10H,4-7H2,1-3H3,(H,13,16)
InChIKeyLHACGFOCKJHOJA-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.49
Rot. Bonds2

About 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea

3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea (PubChem CID 71876557) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
PubChem CID71876557
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea
SMILESCCNC(=O)N(C)C1CCCc2nc(C)sc21
InChIInChI=1S/C12H19N3OS/c1-4-13-12(16)15(3)10-7-5-6-9-11(10)17-8(2)14-9/h10H,4-7H2,1-3H3,(H,13,16)
InChIKeyLHACGFOCKJHOJA-UHFFFAOYSA-N
XLogP2.49
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The IUPAC name of 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea (CID 71876557) is 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea.
What is the SMILES notation for 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The canonical SMILES for 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea is CCNC(=O)N(C)C1CCCc2nc(C)sc21.
What is the InChIKey of 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
The InChIKey is LHACGFOCKJHOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-4-13-12(16)15(3)10-7-5-6-9-11(10)17-8(2)14-9/h10H,4-7H2,1-3H3,(H,13,16).
What are the key properties of 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea?
3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea has a molecular weight of 253.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl)urea is sourced from PubChem (CID 71876557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).