1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea

C20H15F5N4OS — CID 126527169

IUPAC1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea
SMILESCN(C(=S)N(c1ccc(F)cc1F)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F5N4OS/c1-28(13-8-14(20(23,24)25)16(9-26)27-10-13)18(31)29(19(11-30)5-2-6-19)17-4-3-12(21)7-15(17)22/h3-4,7-8,10-11H,2,5-6H2,1H3
InChIKeySBYMPTUSBQJXRY-UHFFFAOYSA-N
MW454.42 g/mol
LogP4.60
Rot. Bonds4

About 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea

1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea (PubChem CID 126527169) has the molecular formula C20H15F5N4OS and a molecular weight of 454.42 g/mol. Its IUPAC name is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea
PubChem CID126527169
Molecular FormulaC20H15F5N4OS
Molecular Weight454.42 g/mol
Exact Mass454.09
IUPAC Name1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea
SMILESCN(C(=S)N(c1ccc(F)cc1F)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H15F5N4OS/c1-28(13-8-14(20(23,24)25)16(9-26)27-10-13)18(31)29(19(11-30)5-2-6-19)17-4-3-12(21)7-15(17)22/h3-4,7-8,10-11H,2,5-6H2,1H3
InChIKeySBYMPTUSBQJXRY-UHFFFAOYSA-N
XLogP4.60
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[8-Oxo-5-[4-(piperazin-1-ylmethyl)phenyl]-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 130230029
N-[4-[7-[6-cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]acetamide
CID 126537438
5-[5-(4-Methylphenyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 24872559
4-[4,4-Dimethyl-3-(6-methylpyridin-3-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
CID 51002510
4-[3-[6-(3-Cyanopropyl)pyridin-3-yl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
CID 60202563
4-[4-[7-[6-Cyano-5-(trifluoromethyl)pyridin-3-yl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]butanamide
CID 66547341
5-(8-Oxo-5-(4-(piperazin-1-yl)phenyl)-6-thioxo-5,7-diazaspiro[3.4]octan-7-yl)-3-(trifluoromethyl)picolinonitrile
CID 86683470
N-[4-[7-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-fluorophenyl]-2,2,2-trifluoro-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 87375228
5-[8-Oxo-5-(4-pyridin-2-ylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 87375563
5-[5-[4-(5-Fluoro-3-pyridinyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-methylpyridine-2-carbonitrile
CID 87375954
4-[4-[7-[6-Cyano-5-(trifluoromethyl)-3-pyridinyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]phenyl]piperazine-1-carboxylic acid
CID 87376089
5-[5-[4-(3-Hydroxypropyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
CID 87376458

Frequently Asked Questions

What is the IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea?
The IUPAC name of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea (CID 126527169) is 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea.
What is the SMILES notation for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea?
The canonical SMILES for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea is CN(C(=S)N(c1ccc(F)cc1F)C1(C=O)CCC1)c1cnc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea?
The InChIKey is SBYMPTUSBQJXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F5N4OS/c1-28(13-8-14(20(23,24)25)16(9-26)27-10-13)18(31)29(19(11-30)5-2-6-19)17-4-3-12(21)7-15(17)22/h3-4,7-8,10-11H,2,5-6H2,1H3.
What are the key properties of 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea?
1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea has a molecular weight of 454.42 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-3-(2,4-difluorophenyl)-3-(1-formylcyclobutyl)-1-methylthiourea is sourced from PubChem (CID 126527169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).