2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

C13H14FN3S2 — CID 79519401

IUPAC2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1csc(CCNc2cccc(F)c2C(N)=S)n1
InChIInChI=1S/C13H14FN3S2/c1-8-7-19-11(17-8)5-6-16-10-4-2-3-9(14)12(10)13(15)18/h2-4,7,16H,5-6H2,1H3,(H2,15,18)
InChIKeyRJMAOGALECTLFU-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.88
Rot. Bonds5

About 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 79519401) has the molecular formula C13H14FN3S2 and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID79519401
Molecular FormulaC13H14FN3S2
Molecular Weight295.41 g/mol
Exact Mass295.06
IUPAC Name2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1csc(CCNc2cccc(F)c2C(N)=S)n1
InChIInChI=1S/C13H14FN3S2/c1-8-7-19-11(17-8)5-6-16-10-4-2-3-9(14)12(10)13(15)18/h2-4,7,16H,5-6H2,1H3,(H2,15,18)
InChIKeyRJMAOGALECTLFU-UHFFFAOYSA-N
XLogP2.88
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.88
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-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 63674073
2-fluoro-6-hydroxy-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 104916777
2-fluoro-6-(pentylamino)benzenecarbothioamide
CID 79513321
N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]quinolin-8-amine
CID 82538975
2-fluoro-6-(4-methylpentylamino)benzenecarbothioamide
CID 79519576
2-fluoro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 112606838
ethyl 3-(2-carbamothioyl-3-fluoroanilino)propanoate
CID 79520406
4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 66112510
5-chloro-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82122899
2-fluoro-6-[(2-methylphenyl)methylamino]benzenecarbothioamide
CID 79512483
2-(3-ethylsulfanylpropylamino)-6-fluorobenzenecarbothioamide
CID 114248076
2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-nitroaniline
CID 63242274

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (CID 79519401) is 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is Cc1csc(CCNc2cccc(F)c2C(N)=S)n1.
What is the InChIKey of 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is RJMAOGALECTLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S2/c1-8-7-19-11(17-8)5-6-16-10-4-2-3-9(14)12(10)13(15)18/h2-4,7,16H,5-6H2,1H3,(H2,15,18).
What are the key properties of 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide has a molecular weight of 295.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 79519401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).