2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea

C10H11FN4OS — CID 83115427

IUPAC2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C10H11FN4OS/c11-6-1-2-7-8(5-6)17-10(15-7)14-4-3-13-9(12)16/h1-2,5H,3-4H2,(H,14,15)(H3,12,13,16)
InChIKeyKLFLJXBEAYMSKT-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.52
Rot. Bonds4

About 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea

2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea (PubChem CID 83115427) has the molecular formula C10H11FN4OS and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea.

Molecular Properties

Compound Name2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea
PubChem CID83115427
Molecular FormulaC10H11FN4OS
Molecular Weight254.29 g/mol
Exact Mass254.06
IUPAC Name2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea
SMILESNC(=O)NCCNc1nc2ccc(F)cc2s1
InChIInChI=1S/C10H11FN4OS/c11-6-1-2-7-8(5-6)17-10(15-7)14-4-3-13-9(12)16/h1-2,5H,3-4H2,(H,14,15)(H3,12,13,16)
InChIKeyKLFLJXBEAYMSKT-UHFFFAOYSA-N
XLogP1.52
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.52
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

2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethyl carbamate
CID 83204723
N'-(6-fluoro-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191684
4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193008
2-[(5-bromo-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115580
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]-N-propylacetamide
CID 79144613
6-fluoro-N-[2-(2-methoxyethoxy)ethyl]-1,3-benzothiazol-2-amine
CID 79144140
6-fluoro-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79143888
6-fluoro-N-(3-methylsulfinylpropyl)-1,3-benzothiazol-2-amine
CID 113487886
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
6-fluoro-N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 107817006
N-(2-cyclopentylethyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 79144535

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea?
The IUPAC name of 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea (CID 83115427) is 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea.
What is the SMILES notation for 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea?
The canonical SMILES for 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea is NC(=O)NCCNc1nc2ccc(F)cc2s1.
What is the InChIKey of 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea?
The InChIKey is KLFLJXBEAYMSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4OS/c11-6-1-2-7-8(5-6)17-10(15-7)14-4-3-13-9(12)16/h1-2,5H,3-4H2,(H,14,15)(H3,12,13,16).
What are the key properties of 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea?
2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea has a molecular weight of 254.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-1,3-benzothiazol-2-yl)amino]ethylurea is sourced from PubChem (CID 83115427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).