1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea

C17H23F3N2OS — CID 166152873

IUPAC1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea
SMILESCC(C)(C)C(=O)CCCCCNC(=S)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C17H23F3N2OS/c1-17(2,3)14(23)7-5-4-6-8-21-16(24)22-15-12(19)9-11(18)10-13(15)20/h9-10H,4-8H2,1-3H3,(H2,21,22,24)
InChIKeyCTBDJPAZIWHDAK-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.57
Rot. Bonds7

About 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea

1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea (PubChem CID 166152873) has the molecular formula C17H23F3N2OS and a molecular weight of 360.45 g/mol. Its IUPAC name is 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea
PubChem CID166152873
Molecular FormulaC17H23F3N2OS
Molecular Weight360.45 g/mol
Exact Mass360.15
IUPAC Name1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea
SMILESCC(C)(C)C(=O)CCCCCNC(=S)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C17H23F3N2OS/c1-17(2,3)14(23)7-5-4-6-8-21-16(24)22-15-12(19)9-11(18)10-13(15)20/h9-10H,4-8H2,1-3H3,(H2,21,22,24)
InChIKeyCTBDJPAZIWHDAK-UHFFFAOYSA-N
XLogP4.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea?
The IUPAC name of 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea (CID 166152873) is 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea.
What is the SMILES notation for 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea?
The canonical SMILES for 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea is CC(C)(C)C(=O)CCCCCNC(=S)Nc1c(F)cc(F)cc1F.
What is the InChIKey of 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea?
The InChIKey is CTBDJPAZIWHDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2OS/c1-17(2,3)14(23)7-5-4-6-8-21-16(24)22-15-12(19)9-11(18)10-13(15)20/h9-10H,4-8H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea?
1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea has a molecular weight of 360.45 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-6-oxooctyl)-3-(2,4,6-trifluorophenyl)thiourea is sourced from PubChem (CID 166152873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).