1-(1,3-benzothiazol-2-yl)-3-methylurea

C9H9N3OS — CID 16007

IUPAC1-(1,3-benzothiazol-2-yl)-3-methylurea
SMILESCNC(=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)
InChIKeyDTCJYIIKPVRVDD-UHFFFAOYSA-N
MW207.26 g/mol
LogP2.05
Rot. Bonds1

About 1-(1,3-benzothiazol-2-yl)-3-methylurea

1-(1,3-benzothiazol-2-yl)-3-methylurea (PubChem CID 16007) has the molecular formula C9H9N3OS and a molecular weight of 207.26 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-methylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-methylurea
PubChem CID16007
Molecular FormulaC9H9N3OS
Molecular Weight207.26 g/mol
Exact Mass207.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-methylurea
SMILESCNC(=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)
InChIKeyDTCJYIIKPVRVDD-UHFFFAOYSA-N
XLogP2.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-methylurea (CID 16007) is 1-(1,3-benzothiazol-2-yl)-3-methylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-methylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-methylurea is CNC(=O)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-methylurea?
The InChIKey is DTCJYIIKPVRVDD-UHFFFAOYSA-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).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-methylurea?
1-(1,3-benzothiazol-2-yl)-3-methylurea has a molecular weight of 207.26 g/mol, XLogP of 2.05, 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 is sourced from PubChem (CID 16007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).