1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea

C24H19F6N5O2S — CID 154932648

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea
SMILESCN(C(=S)N(c1ccc2c(=O)n(CC(F)(F)F)ncc2c1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F6N5O2S/c1-22(2,13-36)35(21(38)33(3)16-5-4-14(10-31)19(9-16)24(28,29)30)17-6-7-18-15(8-17)11-32-34(20(18)37)12-23(25,26)27/h4-9,11,13H,12H2,1-3H3
InChIKeyZLRKYUIGJLNQPC-UHFFFAOYSA-N
MW555.50 g/mol
LogP5.05
Rot. Bonds5

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea

1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea (PubChem CID 154932648) has the molecular formula C24H19F6N5O2S and a molecular weight of 555.50 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea
PubChem CID154932648
Molecular FormulaC24H19F6N5O2S
Molecular Weight555.50 g/mol
Exact Mass555.12
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea
SMILESCN(C(=S)N(c1ccc2c(=O)n(CC(F)(F)F)ncc2c1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C24H19F6N5O2S/c1-22(2,13-36)35(21(38)33(3)16-5-4-14(10-31)19(9-16)24(28,29)30)17-6-7-18-15(8-17)11-32-34(20(18)37)12-23(25,26)27/h4-9,11,13H,12H2,1-3H3
InChIKeyZLRKYUIGJLNQPC-UHFFFAOYSA-N
XLogP5.05
TPSA82.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxyphenyl)-1-methyl-3-(2-methyl-1-oxopropan-2-yl)thiourea
CID 144584980
butyl 4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-2-fluorobenzoate
CID 174317621
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methylthiourea
CID 88904021
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 141070134
4-[2,2-dimethylpropyl(2-oxoethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11289510
4-(diethylamino)-2-(trifluoromethyl)benzonitrile
CID 11356913
4-[[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamothioyl]-(2-methyl-1-oxopropan-2-yl)amino]-N-[2-[2-[2-[[3-(2,6-dioxopiperidin-3-yl)-1-benzofuran-5-yl]oxy]ethoxy]ethoxy]ethyl]-2-fluorobenzamide
CID 174183361
tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
CID 11749814
(2S)-2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]-N,N-dimethylpropanamide
CID 87746566
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea (CID 154932648) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea is CN(C(=S)N(c1ccc2c(=O)n(CC(F)(F)F)ncc2c1)C(C)(C)C=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea?
The InChIKey is ZLRKYUIGJLNQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F6N5O2S/c1-22(2,13-36)35(21(38)33(3)16-5-4-14(10-31)19(9-16)24(28,29)30)17-6-7-18-15(8-17)11-32-34(20(18)37)12-23(25,26)27/h4-9,11,13H,12H2,1-3H3.
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea has a molecular weight of 555.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-3-(2-methyl-1-oxopropan-2-yl)-3-[1-oxo-2-(2,2,2-trifluoroethyl)phthalazin-6-yl]thiourea is sourced from PubChem (CID 154932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).