2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide

C18H13F3N4OS — CID 162072335

IUPAC2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
SMILESCn1cnc2c(NC(=S)Cc3ccc(C#N)cc3OC(F)(F)F)cccc21
InChIInChI=1S/C18H13F3N4OS/c1-25-10-23-17-13(3-2-4-14(17)25)24-16(27)8-12-6-5-11(9-22)7-15(12)26-18(19,20)21/h2-7,10H,8H2,1H3,(H,24,27)
InChIKeyZBGHDPVBNUKQMW-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.33
Rot. Bonds4

About 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide

2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide (PubChem CID 162072335) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide.

Molecular Properties

Compound Name2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
PubChem CID162072335
Molecular FormulaC18H13F3N4OS
Molecular Weight390.39 g/mol
Exact Mass390.08
IUPAC Name2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
SMILESCn1cnc2c(NC(=S)Cc3ccc(C#N)cc3OC(F)(F)F)cccc21
InChIInChI=1S/C18H13F3N4OS/c1-25-10-23-17-13(3-2-4-14(17)25)24-16(27)8-12-6-5-11(9-22)7-15(12)26-18(19,20)21/h2-7,10H,8H2,1H3,(H,24,27)
InChIKeyZBGHDPVBNUKQMW-UHFFFAOYSA-N
XLogP4.33
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxy-5-(methylsulfamoyl)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide
CID 152802465
4-(cyanomethyl)-3-(trifluoromethoxy)benzonitrile
CID 118845119
4-(aminomethyl)-3-(trifluoromethoxy)benzonitrile
CID 46912351
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
1-(3-cyanophenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488782
4-[(4-amino-1-methylimidazo[4,5-c]pyridin-6-yl)amino]-3-ethylbenzonitrile
CID 145234585
2-cyano-N-[4-cyano-2-(trifluoromethoxy)phenyl]acetamide
CID 168520569
1-(1-methylbenzimidazol-4-yl)-3-(5-methylsulfonyl-2-propan-2-yloxyphenyl)thiourea
CID 86665478
4-[(4-amino-1-methylimidazo[4,5-c]pyridin-6-yl)methylamino]-3-ethylbenzonitrile
CID 126485149
3-[[2-(trifluoromethoxy)anilino]methyl]pyridine-2-carbonitrile
CID 62895868
3-cyano-N-(1-methylbenzimidazol-5-yl)benzamide
CID 110728522
4-[2-[3-(2-methylimidazol-1-yl)phenoxy]ethoxy]-3-(trifluoromethoxy)benzonitrile
CID 138486313

Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide?
The IUPAC name of 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide (CID 162072335) is 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide.
What is the SMILES notation for 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide?
The canonical SMILES for 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide is Cn1cnc2c(NC(=S)Cc3ccc(C#N)cc3OC(F)(F)F)cccc21.
What is the InChIKey of 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide?
The InChIKey is ZBGHDPVBNUKQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS/c1-25-10-23-17-13(3-2-4-14(17)25)24-16(27)8-12-6-5-11(9-22)7-15(12)26-18(19,20)21/h2-7,10H,8H2,1H3,(H,24,27).
What are the key properties of 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide?
2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide has a molecular weight of 390.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-2-(trifluoromethoxy)phenyl]-N-(1-methylbenzimidazol-4-yl)ethanethioamide is sourced from PubChem (CID 162072335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).