[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone

C19H17FN4O2S — CID 78904546

IUPAC[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1
InChIInChI=1S/C19H17FN4O2S/c20-13-10-14(16-15(11-13)21-19(27)22-16)18(26)24-8-6-23(7-9-24)17(25)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,21,22,27)
InChIKeyJWWNGUNHIBZIDH-UHFFFAOYSA-N
MW384.44 g/mol
LogP2.96
Rot. Bonds2

About [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone

[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone (PubChem CID 78904546) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
PubChem CID78904546
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1
InChIInChI=1S/C19H17FN4O2S/c20-13-10-14(16-15(11-13)21-19(27)22-16)18(26)24-8-6-23(7-9-24)17(25)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,21,22,27)
InChIKeyJWWNGUNHIBZIDH-UHFFFAOYSA-N
XLogP2.96
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone (CID 78904546) is [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(=O)c2cc(F)cc3[nH]c(=S)[nH]c23)CC1.
What is the InChIKey of [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone?
The InChIKey is JWWNGUNHIBZIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c20-13-10-14(16-15(11-13)21-19(27)22-16)18(26)24-8-6-23(7-9-24)17(25)12-4-2-1-3-5-12/h1-5,10-11H,6-9H2,(H2,21,22,27).
What are the key properties of [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone?
[4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone has a molecular weight of 384.44 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-4-carbonyl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 78904546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).