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

C13H14FN3S2 — CID 63674073

IUPAC5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1csc(CCNc2ccc(F)cc2C(N)=S)n1
InChIInChI=1S/C13H14FN3S2/c1-8-7-19-12(17-8)4-5-16-11-3-2-9(14)6-10(11)13(15)18/h2-3,6-7,16H,4-5H2,1H3,(H2,15,18)
InChIKeyRRDSPNFAPACJIJ-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.88
Rot. Bonds5

About 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide

5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (PubChem CID 63674073) has the molecular formula C13H14FN3S2 and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
PubChem CID63674073
Molecular FormulaC13H14FN3S2
Molecular Weight295.41 g/mol
Exact Mass295.06
IUPAC Name5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
SMILESCc1csc(CCNc2ccc(F)cc2C(N)=S)n1
InChIInChI=1S/C13H14FN3S2/c1-8-7-19-12(17-8)4-5-16-11-3-2-9(14)6-10(11)13(15)18/h2-3,6-7,16H,4-5H2,1H3,(H2,15,18)
InChIKeyRRDSPNFAPACJIJ-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-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 55232902
5-fluoro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzenecarbothioamide
CID 106418026
2-fluoro-6-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 79519401
5-methyl-2-[2-(1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide
CID 114017092
2-amino-5-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 63238603
2-[2-(dimethylamino)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673179
methyl 2,3-difluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoate
CID 79834902
2,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 82118529
5-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzenecarbothioamide
CID 106036205
4-fluoro-2-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 112702374
5-fluoro-2-[(3-methyl-1,2-oxazol-5-yl)methylamino]benzenecarbothioamide
CID 55234103
4-bromo-5-fluoro-1-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]benzene-1,2-diamine
CID 66112510

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide (CID 63674073) is 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is Cc1csc(CCNc2ccc(F)cc2C(N)=S)n1.
What is the InChIKey of 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
The InChIKey is RRDSPNFAPACJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S2/c1-8-7-19-12(17-8)4-5-16-11-3-2-9(14)6-10(11)13(15)18/h2-3,6-7,16H,4-5H2,1H3,(H2,15,18).
What are the key properties of 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide?
5-fluoro-2-[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 5-fluoro-2-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzenecarbothioamide is sourced from PubChem (CID 63674073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).