2-(1,3-benzothiazol-2-ylmethylamino)ethylurea

C11H14N4OS — CID 83121596

IUPAC2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
SMILESNC(=O)NCCNCc1nc2ccccc2s1
InChIInChI=1S/C11H14N4OS/c12-11(16)14-6-5-13-7-10-15-8-3-1-2-4-9(8)17-10/h1-4,13H,5-7H2,(H3,12,14,16)
InChIKeyYWNZBSCZRZZHIJ-UHFFFAOYSA-N
MW250.33 g/mol
LogP1.05
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea

2-(1,3-benzothiazol-2-ylmethylamino)ethylurea (PubChem CID 83121596) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
PubChem CID83121596
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name2-(1,3-benzothiazol-2-ylmethylamino)ethylurea
SMILESNC(=O)NCCNCc1nc2ccccc2s1
InChIInChI=1S/C11H14N4OS/c12-11(16)14-6-5-13-7-10-15-8-3-1-2-4-9(8)17-10/h1-4,13H,5-7H2,(H3,12,14,16)
InChIKeyYWNZBSCZRZZHIJ-UHFFFAOYSA-N
XLogP1.05
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,3-benzothiazol-2-ylmethylamino)ethyl]-1,1-dimethylurea
CID 83120994
4-(1,3-benzothiazol-2-ylmethylamino)butan-1-ol
CID 83961861
N-(1,3-benzothiazol-2-ylmethyl)-2-phenylethanamine
CID 28665156
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
1-(1,3-benzothiazol-2-ylmethyl)-3-methylurea
CID 23548661
1-amino-N-(1,3-benzothiazol-2-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119686687
2-amino-N-(1,3-benzothiazol-2-ylmethyl)butanediamide
CID 61247861
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
4-amino-N-(1,3-benzothiazol-2-ylmethyl)butanamide
CID 61248575
N-(1,3-benzothiazol-2-ylmethyl)cyclopropanecarboxamide
CID 18110639
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-methoxyethyl)urea
CID 47133738

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea?
The IUPAC name of 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea (CID 83121596) is 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea is NC(=O)NCCNCc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea?
The InChIKey is YWNZBSCZRZZHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c12-11(16)14-6-5-13-7-10-15-8-3-1-2-4-9(8)17-10/h1-4,13H,5-7H2,(H3,12,14,16).
What are the key properties of 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea?
2-(1,3-benzothiazol-2-ylmethylamino)ethylurea has a molecular weight of 250.33 g/mol, XLogP of 1.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylmethylamino)ethylurea is sourced from PubChem (CID 83121596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).