1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen

C9H13N3OS — CID 143832534

IUPAC1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
SMILESCNC(=O)Nc1nc2ccccc2s1.[H][H].[H][H]
InChIInChI=1S/C9H9N3OS.2H2/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9;;/h2-5H,1H3,(H2,10,11,12,13);2*1H
InChIKeyLFLOVKLDWFPXBT-UHFFFAOYSA-N
MW211.29 g/mol
LogP2.54
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen

1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen (PubChem CID 143832534) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
PubChem CID143832534
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen
SMILESCNC(=O)Nc1nc2ccccc2s1.[H][H].[H][H]
InChIInChI=1S/C9H9N3OS.2H2/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9;;/h2-5H,1H3,(H2,10,11,12,13);2*1H
InChIKeyLFLOVKLDWFPXBT-UHFFFAOYSA-N
XLogP2.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(trideuteriomethyl)urea
CID 163322182
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
2-(1,3-benzothiazol-2-ylcarbamoylamino)-2-methylpropanoic acid
CID 61264574
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
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
N-(1,3-benzothiazol-2-yl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 43952349
2-(1,3-benzothiazol-2-ylcarbamoylamino)benzoic acid
CID 165368088
5-(1,3-benzothiazol-2-ylcarbamoylamino)hexanoic acid
CID 82847204
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen (CID 143832534) is 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen is CNC(=O)Nc1nc2ccccc2s1.[H][H].[H][H].
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen?
The InChIKey is LFLOVKLDWFPXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3OS.2H2/c1-10-8(13)12-9-11-6-4-2-3-5-7(6)14-9;;/h2-5H,1H3,(H2,10,11,12,13);2*1H.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen?
1-(1,3-benzothiazol-2-yl)-3-methylurea;molecular hydrogen has a molecular weight of 211.29 g/mol, XLogP of 2.54, 1 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-methylurea;molecular hydrogen is sourced from PubChem (CID 143832534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).