2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide

C13H12F2N2S2 — CID 82431775

IUPAC2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
SMILESCCCc1nc(-c2c(F)cccc2F)sc1C(N)=S
InChIInChI=1S/C13H12F2N2S2/c1-2-4-9-11(12(16)18)19-13(17-9)10-7(14)5-3-6-8(10)15/h3,5-6H,2,4H2,1H3,(H2,16,18)
InChIKeyMMKGPMDYBCVXPR-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.67
Rot. Bonds4

About 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide

2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide (PubChem CID 82431775) has the molecular formula C13H12F2N2S2 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
PubChem CID82431775
Molecular FormulaC13H12F2N2S2
Molecular Weight298.38 g/mol
Exact Mass298.04
IUPAC Name2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
SMILESCCCc1nc(-c2c(F)cccc2F)sc1C(N)=S
InChIInChI=1S/C13H12F2N2S2/c1-2-4-9-11(12(16)18)19-13(17-9)10-7(14)5-3-6-8(10)15/h3,5-6H,2,4H2,1H3,(H2,16,18)
InChIKeyMMKGPMDYBCVXPR-UHFFFAOYSA-N
XLogP3.67
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide 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

2-(2-chlorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide
CID 82431582
4-ethyl-2-(3-methylphenyl)-1,3-thiazole-5-carbothioamide
CID 82428610
4-ethyl-2-thiophen-2-yl-1,3-thiazole-5-carbothioamide
CID 82430275
5-[(2,6-difluorophenyl)methyl]-4-propyl-1,3-thiazol-2-amine
CID 62065021
4-ethyl-2-(2-methoxyphenyl)-1,3-thiazole-5-carbothioamide
CID 82429979
4-(methoxymethyl)-2-(2-methylphenyl)-1,3-thiazole-5-carbothioamide
CID 82439956
4-ethyl-2-(2-ethylsulfanyl-6-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 104838329
2-[(2-fluorophenoxy)methyl]-4-propyl-1,3-thiazole-5-carboximidamide
CID 82431947
2-(2-methyl-1-benzofuran-3-yl)-4-propyl-1,3-thiazole-5-carboxylic acid
CID 114360623
2-(2-methoxyphenyl)-4-propyl-1,3-thiazole-5-carboximidamide
CID 82432584
[2-(2-chloro-6-fluorophenyl)-4-ethyl-1,3-thiazol-5-yl]methanamine
CID 104840974
4-ethyl-2-methyl-1,3-thiazole-5-carbothioamide
CID 82428114

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide (CID 82431775) is 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide is CCCc1nc(-c2c(F)cccc2F)sc1C(N)=S.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide?
The InChIKey is MMKGPMDYBCVXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2S2/c1-2-4-9-11(12(16)18)19-13(17-9)10-7(14)5-3-6-8(10)15/h3,5-6H,2,4H2,1H3,(H2,16,18).
What are the key properties of 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide?
2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide has a molecular weight of 298.38 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-propyl-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 82431775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).