1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea

C9H9N3OS — CID 163322182

IUPAC1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
SMILES[2H]C([2H])([2H])NC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)/i1D3
InChIKeyDTCJYIIKPVRVDD-FIBGUPNXSA-N
MW210.28 g/mol
LogP2.05
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea

1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea (PubChem CID 163322182) has the molecular formula C9H9N3OS and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
PubChem CID163322182
Molecular FormulaC9H9N3OS
Molecular Weight210.28 g/mol
Exact Mass210.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
SMILES[2H]C([2H])([2H])NC(=O)Nc1nc2ccccc2s1
InChIInChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)/i1D3
InChIKeyDTCJYIIKPVRVDD-FIBGUPNXSA-N
XLogP2.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
CID 143832534
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 61264574
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
CID 165368088
3-(1,3-benzothiazol-2-ylamino)-2,2-dimethyl-3-oxopropanoic acid
CID 82813676
N-(1,3-benzothiazol-2-yl)-2-hydroxy-2-methylpropanamide
CID 103429378
disodium;1-(1,3-benzothiazol-2-yl)-3-phosphonatourea
CID 44653892
1-(1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491805
2-[[2-(1,3-benzothiazol-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61184328
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
CID 82847204

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea (CID 163322182) is 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea is [2H]C([2H])([2H])NC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea?
The InChIKey is DTCJYIIKPVRVDD-FIBGUPNXSA-N. The full InChI is InChI=1S/C9H9N3OS/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9/h2-5H,1H3,(H2,10,11,12,13)/i1D3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea?
1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea has a molecular weight of 210.28 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea is sourced from PubChem (CID 163322182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).