1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one

C16H9F3N4OS — CID 46181500

IUPAC1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one
SMILESO=C1NC(=S)C(c2ccc(F)c(F)c2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H9F3N4OS/c17-9-3-2-8(12(18)13(9)19)14-15(25)22-16(24)23(14)7-1-4-10-11(5-7)21-6-20-10/h1-6,14H,(H,20,21)(H,22,24,25)
InChIKeyNGJZDGZTGWZQHU-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.58
Rot. Bonds2

About 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one

1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one (PubChem CID 46181500) has the molecular formula C16H9F3N4OS and a molecular weight of 362.34 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one
PubChem CID46181500
Molecular FormulaC16H9F3N4OS
Molecular Weight362.34 g/mol
Exact Mass362.04
IUPAC Name1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one
SMILESO=C1NC(=S)C(c2ccc(F)c(F)c2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C16H9F3N4OS/c17-9-3-2-8(12(18)13(9)19)14-15(25)22-16(24)23(14)7-1-4-10-11(5-7)21-6-20-10/h1-6,14H,(H,20,21)(H,22,24,25)
InChIKeyNGJZDGZTGWZQHU-UHFFFAOYSA-N
XLogP3.58
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one (CID 46181500) is 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one is O=C1NC(=S)C(c2ccc(F)c(F)c2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one?
The InChIKey is NGJZDGZTGWZQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N4OS/c17-9-3-2-8(12(18)13(9)19)14-15(25)22-16(24)23(14)7-1-4-10-11(5-7)21-6-20-10/h1-6,14H,(H,20,21)(H,22,24,25).
What are the key properties of 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one?
1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one has a molecular weight of 362.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-4-sulfanylidene-5-(2,3,4-trifluorophenyl)imidazolidin-2-one is sourced from PubChem (CID 46181500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).