2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione

C10H7ClFN3S — CID 143876489

IUPAC2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione
SMILESCc1nc(=S)nc(-c2ccc(Cl)c(F)c2)[nH]1
InChIInChI=1S/C10H7ClFN3S/c1-5-13-9(15-10(16)14-5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,13,14,15,16)
InChIKeyJXKAUAGJEPBNFS-UHFFFAOYSA-N
MW255.71 g/mol
LogP3.30
Rot. Bonds1

About 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione

2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione (PubChem CID 143876489) has the molecular formula C10H7ClFN3S and a molecular weight of 255.71 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione
PubChem CID143876489
Molecular FormulaC10H7ClFN3S
Molecular Weight255.71 g/mol
Exact Mass255.00
IUPAC Name2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione
SMILESCc1nc(=S)nc(-c2ccc(Cl)c(F)c2)[nH]1
InChIInChI=1S/C10H7ClFN3S/c1-5-13-9(15-10(16)14-5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,13,14,15,16)
InChIKeyJXKAUAGJEPBNFS-UHFFFAOYSA-N
XLogP3.30
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.71
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenecarboximidamide, 4-chloro-N-ethyl-N'-methyl-, monohydrochloride
CID 3049228
4-chloro-N,N'-dimethylbenzenecarboximidamide
CID 3027145
2-methyl-6-phenyl-1H-1,3,5-triazine-4-thione
CID 53946923
4-chloro-N-cyclohexyl-N'-methylbenzenecarboximidamide
CID 4420536
2-(4-Chlorophenyl)-1,4,5,6,7,8-hexahydro-1,3-diazocine
CID 52105613
2-(4-chlorophenyl)-5-methyl-6-[3-(trifluoromethyl)phenyl]-1H-pyrimidine-4-thione
CID 57098023
N'-[1-(4-chloro-3-fluorophenyl)ethyl]-N-cyanopropanimidamide
CID 58601457
4-(4-chlorophenyl)-2-(2-fluorophenyl)-4-methyl-1H-imidazole-5-thione
CID 139676102
4-(4-Chloro-2-fluorophenyl)-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 163536076
4-chloro-N-ethyl-N'-methylbenzenecarboximidamide
CID 3049229
2-(2-Chloro-6-fluorophenyl)-1,4,5,6-tetrahydropyrimidine
CID 60195888
N-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508702

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione (CID 143876489) is 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione is Cc1nc(=S)nc(-c2ccc(Cl)c(F)c2)[nH]1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione?
The InChIKey is JXKAUAGJEPBNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN3S/c1-5-13-9(15-10(16)14-5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H,13,14,15,16).
What are the key properties of 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione?
2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione has a molecular weight of 255.71 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-6-methyl-1H-1,3,5-triazine-4-thione is sourced from PubChem (CID 143876489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).