N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide

C11H10F3N3OS2 — CID 99591819

IUPACN-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide
SMILESO=C(CSCC(F)(F)F)Nc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C11H10F3N3OS2/c12-11(13,14)5-20-4-9(18)15-6-1-2-7-8(3-6)17-10(19)16-7/h1-3H,4-5H2,(H,15,18)(H2,16,17,19)
InChIKeyYKGPLBGBTAUUNG-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.46
Rot. Bonds4

About N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide

N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide (PubChem CID 99591819) has the molecular formula C11H10F3N3OS2 and a molecular weight of 321.35 g/mol. Its IUPAC name is N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide
PubChem CID99591819
Molecular FormulaC11H10F3N3OS2
Molecular Weight321.35 g/mol
Exact Mass321.02
IUPAC NameN-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide
SMILESO=C(CSCC(F)(F)F)Nc1ccc2[nH]c(=S)[nH]c2c1
InChIInChI=1S/C11H10F3N3OS2/c12-11(13,14)5-20-4-9(18)15-6-1-2-7-8(3-6)17-10(19)16-7/h1-3H,4-5H2,(H,15,18)(H2,16,17,19)
InChIKeyYKGPLBGBTAUUNG-UHFFFAOYSA-N
XLogP3.46
TPSA60.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanediamide
CID 99637430
2-[4-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120537754
2-[3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]phenyl]acetic acid
CID 120530659
3-(1-acetylpiperidin-4-yl)-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 99591289
2-tert-butylsulfanyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 34828406
2-[hydroxy(propyl)amino]-N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 58761529
4-methyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]benzoic acid
CID 120522305
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-phenylsulfanylacetamide
CID 6459618
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 7999178
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
3-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-3-oxopropanoic acid
CID 62231775
N-(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)-2-methoxyacetamide
CID 60701020

Frequently Asked Questions

What is the IUPAC name of N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide?
The IUPAC name of N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide (CID 99591819) is N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide.
What is the SMILES notation for N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide?
The canonical SMILES for N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide is O=C(CSCC(F)(F)F)Nc1ccc2[nH]c(=S)[nH]c2c1.
What is the InChIKey of N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide?
The InChIKey is YKGPLBGBTAUUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3OS2/c12-11(13,14)5-20-4-9(18)15-6-1-2-7-8(3-6)17-10(19)16-7/h1-3H,4-5H2,(H,15,18)(H2,16,17,19).
What are the key properties of N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide?
N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide has a molecular weight of 321.35 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-sulfanylidene-1,3-dihydrobenzimidazol-5-yl)-2-(2,2,2-trifluoroethylsulfanyl)acetamide is sourced from PubChem (CID 99591819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).