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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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).