2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine

C20H16ClF3N6OS — CID 11496685

IUPAC2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(N=C(N)N)c1
InChIInChI=1S/C20H16ClF3N6OS/c1-19(2)16(31)29(11-4-3-10(9-25)13(7-11)20(22,23)24)18(32)30(19)12-5-6-14(21)15(8-12)28-17(26)27/h3-8H,1-2H3,(H4,26,27,28)
InChIKeyWZUJYWQUJMJHLV-UHFFFAOYSA-N
MW480.90 g/mol
LogP4.05
Rot. Bonds3

About 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine

2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine (PubChem CID 11496685) has the molecular formula C20H16ClF3N6OS and a molecular weight of 480.90 g/mol. Its IUPAC name is 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine
PubChem CID11496685
Molecular FormulaC20H16ClF3N6OS
Molecular Weight480.90 g/mol
Exact Mass480.07
IUPAC Name2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(N=C(N)N)c1
InChIInChI=1S/C20H16ClF3N6OS/c1-19(2)16(31)29(11-4-3-10(9-25)13(7-11)20(22,23)24)18(32)30(19)12-5-6-14(21)15(8-12)28-17(26)27/h3-8H,1-2H3,(H4,26,27,28)
InChIKeyWZUJYWQUJMJHLV-UHFFFAOYSA-N
XLogP4.05
TPSA111.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.90
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine?
The IUPAC name of 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine (CID 11496685) is 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine.
What is the SMILES notation for 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine?
The canonical SMILES for 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(Cl)c(N=C(N)N)c1.
What is the InChIKey of 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine?
The InChIKey is WZUJYWQUJMJHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N6OS/c1-19(2)16(31)29(11-4-3-10(9-25)13(7-11)20(22,23)24)18(32)30(19)12-5-6-14(21)15(8-12)28-17(26)27/h3-8H,1-2H3,(H4,26,27,28).
What are the key properties of 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine?
2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine has a molecular weight of 480.90 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]guanidine is sourced from PubChem (CID 11496685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).