1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea

C11H10F3N5OS — CID 143516371

IUPAC1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
SMILES[H]/N=C(\N)CNC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C11H10F3N5OS/c12-11(13,14)5-1-2-6-7(3-5)21-10(18-6)19-9(20)17-4-8(15)16/h1-3H,4H2,(H3,15,16)(H2,17,18,19,20)
InChIKeyJKHVALKLXHRFDY-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.37
Rot. Bonds3

About 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea

1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 143516371) has the molecular formula C11H10F3N5OS and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
PubChem CID143516371
Molecular FormulaC11H10F3N5OS
Molecular Weight317.30 g/mol
Exact Mass317.06
IUPAC Name1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
SMILES[H]/N=C(\N)CNC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIInChI=1S/C11H10F3N5OS/c12-11(13,14)5-1-2-6-7(3-5)21-10(18-6)19-9(20)17-4-8(15)16/h1-3H,4H2,(H3,15,16)(H2,17,18,19,20)
InChIKeyJKHVALKLXHRFDY-UHFFFAOYSA-N
XLogP2.37
TPSA103.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146255562
1-(4-cyano-2,6-difluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146254991
1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
CID 142785227
1-methyl-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]thiourea
CID 87468059
1-(3-cyano-5-fluorophenyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea
CID 146242455
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-(6-ethyl-1,3-benzothiazol-2-yl)urea
CID 127028892
1-(1,3-benzothiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 175678594
1-(1,3-benzothiazol-2-yl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
CID 127029991
3-(1H-pyrrol-2-ylmethylideneamino)-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]propanamide
CID 143516546
4-morpholin-4-yl-N-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]benzamide
CID 146405943
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
ethyl 3,3,3-trifluoro-2-hydroxy-2-[2-(phenylcarbamoylamino)-1,3-benzothiazol-6-yl]propanoate
CID 2966980

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea (CID 143516371) is 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea is [H]/N=C(\N)CNC(=O)Nc1nc2ccc(C(F)(F)F)cc2s1.
What is the InChIKey of 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is JKHVALKLXHRFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N5OS/c12-11(13,14)5-1-2-6-7(3-5)21-10(18-6)19-9(20)17-4-8(15)16/h1-3H,4H2,(H3,15,16)(H2,17,18,19,20).
What are the key properties of 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea?
1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 317.30 g/mol, XLogP of 2.37, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-iminoethyl)-3-[6-(trifluoromethyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 143516371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).