1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine

C17H15F3N4S — CID 142259696

IUPAC1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine
SMILESC=C(Nc1cccc(SC)c1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C17H15F3N4S/c1-10(21-11-4-3-5-13(8-11)25-2)22-12-6-7-14-15(9-12)24-16(23-14)17(18,19)20/h3-9,21-22H,1H2,2H3,(H,23,24)
InChIKeyBFLFBWBGFLOWPV-UHFFFAOYSA-N
MW364.40 g/mol
LogP5.30
Rot. Bonds5

About 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine

1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine (PubChem CID 142259696) has the molecular formula C17H15F3N4S and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine.

Molecular Properties

Compound Name1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine
PubChem CID142259696
Molecular FormulaC17H15F3N4S
Molecular Weight364.40 g/mol
Exact Mass364.10
IUPAC Name1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine
SMILESC=C(Nc1cccc(SC)c1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C17H15F3N4S/c1-10(21-11-4-3-5-13(8-11)25-2)22-12-6-7-14-15(9-12)24-16(23-14)17(18,19)20/h3-9,21-22H,1H2,2H3,(H,23,24)
InChIKeyBFLFBWBGFLOWPV-UHFFFAOYSA-N
XLogP5.30
TPSA52.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzamide
CID 45494073
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
2-[ethyl-[2-oxo-2-[[2-(trifluoromethyl)-3H-benzimidazol-5-yl]amino]ethyl]amino]-N-(3-methoxyphenyl)acetamide
CID 55832516
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
3-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 4669195
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid;hydrate
CID 21216041
2,3,4,5,6-pentamethyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 5102699
4-methyl-N-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]benzenesulfonamide
CID 1119769
4-fluoro-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline
CID 166668682
N-(3-methylsulfanylphenyl)-2-[2-[4-(propanoylamino)phenyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 50789523
N-(2-tert-butyl-3H-benzimidazol-5-yl)pyridine-4-carboxamide
CID 53368058

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine?
The IUPAC name of 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine (CID 142259696) is 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine.
What is the SMILES notation for 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine?
The canonical SMILES for 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine is C=C(Nc1cccc(SC)c1)Nc1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine?
The InChIKey is BFLFBWBGFLOWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4S/c1-10(21-11-4-3-5-13(8-11)25-2)22-12-6-7-14-15(9-12)24-16(23-14)17(18,19)20/h3-9,21-22H,1H2,2H3,(H,23,24).
What are the key properties of 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine?
1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine has a molecular weight of 364.40 g/mol, XLogP of 5.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methylsulfanylphenyl)-1-N'-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethene-1,1-diamine is sourced from PubChem (CID 142259696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).