3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

C18H21F3N4O3S2 — CID 11397073

IUPAC3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C18H21F3N4O3S2/c1-17(2)15(26)25(13-7-6-12(11-22)14(10-13)18(19,20)21)16(29)24(17)8-5-9-30(27,28)23(3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyYFLHNDQJLWMBSQ-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.57
Rot. Bonds6

About 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide

3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (PubChem CID 11397073) has the molecular formula C18H21F3N4O3S2 and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
PubChem CID11397073
Molecular FormulaC18H21F3N4O3S2
Molecular Weight462.52 g/mol
Exact Mass462.10
IUPAC Name3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide
SMILESCN(C)S(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C
InChIInChI=1S/C18H21F3N4O3S2/c1-17(2)15(26)25(13-7-6-12(11-22)14(10-13)18(19,20)21)16(29)24(17)8-5-9-30(27,28)23(3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyYFLHNDQJLWMBSQ-UHFFFAOYSA-N
XLogP2.57
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide (CID 11397073) is 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is CN(C)S(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C.
What is the InChIKey of 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is YFLHNDQJLWMBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3S2/c1-17(2)15(26)25(13-7-6-12(11-22)14(10-13)18(19,20)21)16(29)24(17)8-5-9-30(27,28)23(3)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide?
3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 462.52 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 11397073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).