1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen

C16H25F3N2OS — CID 166152879

IUPAC1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen
SMILESCC(C)C(=O)CCCCCNC(=S)Nc1cc(F)c(F)cc1F.[H][H].[H][H]
InChIInChI=1S/C16H21F3N2OS.2H2/c1-10(2)15(22)6-4-3-5-7-20-16(23)21-14-9-12(18)11(17)8-13(14)19;;/h8-10H,3-7H2,1-2H3,(H2,20,21,23);2*1H
InChIKeyDYPZATGJRVMXNQ-UHFFFAOYSA-N
MW350.45 g/mol
LogP4.67
Rot. Bonds8

About 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen

1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen (PubChem CID 166152879) has the molecular formula C16H25F3N2OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen.

Molecular Properties

Compound Name1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen
PubChem CID166152879
Molecular FormulaC16H25F3N2OS
Molecular Weight350.45 g/mol
Exact Mass350.16
IUPAC Name1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen
SMILESCC(C)C(=O)CCCCCNC(=S)Nc1cc(F)c(F)cc1F.[H][H].[H][H]
InChIInChI=1S/C16H21F3N2OS.2H2/c1-10(2)15(22)6-4-3-5-7-20-16(23)21-14-9-12(18)11(17)8-13(14)19;;/h8-10H,3-7H2,1-2H3,(H2,20,21,23);2*1H
InChIKeyDYPZATGJRVMXNQ-UHFFFAOYSA-N
XLogP4.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen?
The IUPAC name of 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen (CID 166152879) is 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen.
What is the SMILES notation for 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen?
The canonical SMILES for 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen is CC(C)C(=O)CCCCCNC(=S)Nc1cc(F)c(F)cc1F.[H][H].[H][H].
What is the InChIKey of 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen?
The InChIKey is DYPZATGJRVMXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2OS.2H2/c1-10(2)15(22)6-4-3-5-7-20-16(23)21-14-9-12(18)11(17)8-13(14)19;;/h8-10H,3-7H2,1-2H3,(H2,20,21,23);2*1H.
What are the key properties of 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen?
1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen has a molecular weight of 350.45 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-6-oxooctyl)-3-(2,4,5-trifluorophenyl)thiourea;molecular hydrogen is sourced from PubChem (CID 166152879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).