2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate

C24H23ClF3N5O3S — CID 11519668

IUPAC2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl
InChIInChI=1S/C24H23ClF3N5O3S/c1-23(2)20(34)32(15-6-5-14(13-29)17(11-15)24(26,27)28)22(37)33(23)16-7-8-18(25)19(12-16)30-21(35)36-10-9-31(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,30,35)
InChIKeyPETQXPWGYMSSLG-UHFFFAOYSA-N
MW553.99 g/mol
LogP5.26
Rot. Bonds6

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

2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (PubChem CID 11519668) has the molecular formula C24H23ClF3N5O3S and a molecular weight of 553.99 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
PubChem CID11519668
Molecular FormulaC24H23ClF3N5O3S
Molecular Weight553.99 g/mol
Exact Mass553.12
IUPAC Name2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate
SMILESCN(C)CCOC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl
InChIInChI=1S/C24H23ClF3N5O3S/c1-23(2)20(34)32(15-6-5-14(13-29)17(11-15)24(26,27)28)22(37)33(23)16-7-8-18(25)19(12-16)30-21(35)36-10-9-31(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,30,35)
InChIKeyPETQXPWGYMSSLG-UHFFFAOYSA-N
XLogP5.26
TPSA88.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.99
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?
The IUPAC name of 2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate (CID 11519668) is 2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for 2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?
The canonical SMILES for 2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is CN(C)CCOC(=O)Nc1cc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)ccc1Cl.
What is the InChIKey of 2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?
The InChIKey is PETQXPWGYMSSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3S/c1-23(2)20(34)32(15-6-5-14(13-29)17(11-15)24(26,27)28)22(37)33(23)16-7-8-18(25)19(12-16)30-21(35)36-10-9-31(3)4/h5-8,11-12H,9-10H2,1-4H3,(H,30,35).
What are the key properties of 2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate?
2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate has a molecular weight of 553.99 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl N-[2-chloro-5-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 11519668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).