2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole

C12H6ClF3N4S — CID 114562998

IUPAC2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole
SMILESFC(F)(F)c1cc(Sc2nc3ccccc3[nH]2)nc(Cl)n1
InChIInChI=1S/C12H6ClF3N4S/c13-10-19-8(12(14,15)16)5-9(20-10)21-11-17-6-3-1-2-4-7(6)18-11/h1-5H,(H,17,18)
InChIKeyYFMHBBXIGSAYAD-UHFFFAOYSA-N
MW330.72 g/mol
LogP4.18
Rot. Bonds2

About 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole

2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole (PubChem CID 114562998) has the molecular formula C12H6ClF3N4S and a molecular weight of 330.72 g/mol. Its IUPAC name is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole.

Molecular Properties

Compound Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole
PubChem CID114562998
Molecular FormulaC12H6ClF3N4S
Molecular Weight330.72 g/mol
Exact Mass330.00
IUPAC Name2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole
SMILESFC(F)(F)c1cc(Sc2nc3ccccc3[nH]2)nc(Cl)n1
InChIInChI=1S/C12H6ClF3N4S/c13-10-19-8(12(14,15)16)5-9(20-10)21-11-17-6-3-1-2-4-7(6)18-11/h1-5H,(H,17,18)
InChIKeyYFMHBBXIGSAYAD-UHFFFAOYSA-N
XLogP4.18
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.72
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 63586553
6-chloro-2-[6-(trifluoromethyl)pyridazin-3-yl]sulfanyl-1H-benzimidazole
CID 133416039
4-(1H-benzimidazol-2-ylsulfanyl)-N,6-dimethylpyrimidin-2-amine
CID 80883757
2-[(3,5,6-trichloro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 102752249
2-(3,5-difluorophenyl)sulfanyl-1H-benzimidazole
CID 177375670
1H-benzimidazol-2-yl thiohypoiodite
CID 142014861
6-(1H-benzimidazol-2-ylsulfanyl)-N,2-dimethylpyrimidin-4-amine
CID 80883058
4-(1H-benzimidazol-2-ylsulfanyl)-2-chloro-6,7-dimethoxyquinazoline
CID 22693189
2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-benzimidazole
CID 11822979
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1H-benzimidazole
CID 779801
6-(1H-benzimidazol-2-ylsulfanyl)pyrazin-2-amine
CID 80647029
6-(1H-benzimidazol-2-ylsulfanyl)-2-propylpyrimidin-4-amine
CID 80949788

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole?
The IUPAC name of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole (CID 114562998) is 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole.
What is the SMILES notation for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole?
The canonical SMILES for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole is FC(F)(F)c1cc(Sc2nc3ccccc3[nH]2)nc(Cl)n1.
What is the InChIKey of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole?
The InChIKey is YFMHBBXIGSAYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4S/c13-10-19-8(12(14,15)16)5-9(20-10)21-11-17-6-3-1-2-4-7(6)18-11/h1-5H,(H,17,18).
What are the key properties of 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole?
2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole has a molecular weight of 330.72 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-benzimidazole is sourced from PubChem (CID 114562998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).