2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile

C18H14ClFN4OS — CID 51002511

IUPAC2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cn1
InChIInChI=1S/C18H14ClFN4OS/c1-10-4-6-12(9-22-10)24-17(26)23(16(25)18(24,2)3)13-7-5-11(8-21)14(19)15(13)20/h4-7,9H,1-3H3
InChIKeyBGLMTZUIZFKKGV-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.97
Rot. Bonds2

About 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile

2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile (PubChem CID 51002511) has the molecular formula C18H14ClFN4OS and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
PubChem CID51002511
Molecular FormulaC18H14ClFN4OS
Molecular Weight388.86 g/mol
Exact Mass388.06
IUPAC Name2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile
SMILESCc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cn1
InChIInChI=1S/C18H14ClFN4OS/c1-10-4-6-12(9-22-10)24-17(26)23(16(25)18(24,2)3)13-7-5-11(8-21)14(19)15(13)20/h4-7,9H,1-3H3
InChIKeyBGLMTZUIZFKKGV-UHFFFAOYSA-N
XLogP3.97
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile (CID 51002511) is 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(Cl)c3F)C(=O)C2(C)C)cn1.
What is the InChIKey of 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
The InChIKey is BGLMTZUIZFKKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4OS/c1-10-4-6-12(9-22-10)24-17(26)23(16(25)18(24,2)3)13-7-5-11(8-21)14(19)15(13)20/h4-7,9H,1-3H3.
What are the key properties of 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile?
2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile has a molecular weight of 388.86 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[4,4-dimethyl-3-(6-methyl-3-pyridinyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 51002511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).