3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea

C13H18N4OS — CID 83120994

IUPAC3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1nc2ccccc2s1
InChIInChI=1S/C13H18N4OS/c1-17(2)13(18)15-8-7-14-9-12-16-10-5-3-4-6-11(10)19-12/h3-6,14H,7-9H2,1-2H3,(H,15,18)
InChIKeyHWOPFYHFZDSHLN-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.66
Rot. Bonds5

About 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea

3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea (PubChem CID 83120994) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
PubChem CID83120994
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCCNCc1nc2ccccc2s1
InChIInChI=1S/C13H18N4OS/c1-17(2)13(18)15-8-7-14-9-12-16-10-5-3-4-6-11(10)19-12/h3-6,14H,7-9H2,1-2H3,(H,15,18)
InChIKeyHWOPFYHFZDSHLN-UHFFFAOYSA-N
XLogP1.66
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
CID 83121596
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
2-(1,3-benzothiazol-2-yl)-N,N-dimethylacetamide
CID 66554003
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738
1-(1,3-benzothiazol-2-ylmethyl)-3-[3-(N-methylanilino)propyl]urea
CID 55575061
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
3-(1,3-benzothiazol-2-ylmethyl)-1-methyl-1-(2-phenoxyethyl)urea
CID 36900446

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea (CID 83120994) is 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea is CN(C)C(=O)NCCNCc1nc2ccccc2s1.
What is the InChIKey of 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea?
The InChIKey is HWOPFYHFZDSHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-17(2)13(18)15-8-7-14-9-12-16-10-5-3-4-6-11(10)19-12/h3-6,14H,7-9H2,1-2H3,(H,15,18).
What are the key properties of 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea?
3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea has a molecular weight of 278.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea is sourced from PubChem (CID 83120994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).