5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

C12H12FN3S2 — CID 55232902

IUPAC5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NCCc1nccs1
InChIInChI=1S/C12H12FN3S2/c13-8-1-2-10(9(7-8)12(14)17)15-4-3-11-16-5-6-18-11/h1-2,5-7,15H,3-4H2,(H2,14,17)
InChIKeyDYFNBRPAVHPXCU-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.57
Rot. Bonds5

About 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 55232902) has the molecular formula C12H12FN3S2 and a molecular weight of 281.38 g/mol. Its IUPAC name is 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID55232902
Molecular FormulaC12H12FN3S2
Molecular Weight281.38 g/mol
Exact Mass281.05
IUPAC Name5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESNC(=S)c1cc(F)ccc1NCCc1nccs1
InChIInChI=1S/C12H12FN3S2/c13-8-1-2-10(9(7-8)12(14)17)15-4-3-11-16-5-6-18-11/h1-2,5-7,15H,3-4H2,(H2,14,17)
InChIKeyDYFNBRPAVHPXCU-UHFFFAOYSA-N
XLogP2.57
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 114017092
5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 63674073
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
2-amino-5-fluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 63238947
2-(2-carbamothioyl-4-fluoroanilino)ethyl carbamate
CID 83205178
2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
CID 63884768
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
5-fluoro-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339147
3-fluoro-1-N-[2-(1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 63242054
1-N-[2-(1,3-thiazol-2-yl)ethyl]-4-(trifluoromethyl)benzene-1,2-diamine
CID 55218592
2,4-difluoro-N-[2-(1,3-thiazol-2-yl)ethyl]benzamide
CID 49356336
5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
CID 63672661

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (CID 55232902) is 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is NC(=S)c1cc(F)ccc1NCCc1nccs1.
What is the InChIKey of 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is DYFNBRPAVHPXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S2/c13-8-1-2-10(9(7-8)12(14)17)15-4-3-11-16-5-6-18-11/h1-2,5-7,15H,3-4H2,(H2,14,17).
What are the key properties of 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 281.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 55232902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).