1-cyclooctyl-3-(2,6-difluorophenyl)thiourea

C15H20F2N2S — CID 100663552

IUPAC1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
SMILESFc1cccc(F)c1NC(=S)NC1CCCCCCC1
InChIInChI=1S/C15H20F2N2S/c16-12-9-6-10-13(17)14(12)19-15(20)18-11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H2,18,19,20)
InChIKeySVLOPAYSIJMRQV-UHFFFAOYSA-N
MW298.40 g/mol
LogP4.36
Rot. Bonds2

About 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea

1-cyclooctyl-3-(2,6-difluorophenyl)thiourea (PubChem CID 100663552) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
PubChem CID100663552
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name1-cyclooctyl-3-(2,6-difluorophenyl)thiourea
SMILESFc1cccc(F)c1NC(=S)NC1CCCCCCC1
InChIInChI=1S/C15H20F2N2S/c16-12-9-6-10-13(17)14(12)19-15(20)18-11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H2,18,19,20)
InChIKeySVLOPAYSIJMRQV-UHFFFAOYSA-N
XLogP4.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(2-fluoro-6-methylphenyl)thiourea
CID 116510369
1-cycloheptyl-3-(2,6-difluorophenyl)urea
CID 47132653
1-cyclohexyl-3-(2,6-dibromophenyl)thiourea
CID 107598629
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
2-N-cyclohexyl-1-N-(2,6-difluorophenyl)cyclopropane-1,2-dicarboxamide
CID 109132549
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
CID 115645245
N-(2,6-difluorophenyl)cycloheptanamine
CID 28974538
1-cyclopentyl-3-(2,3,4-trifluorophenyl)thiourea
CID 116507277
1-(2-bromo-6-fluorophenyl)-3-cyclopentylurea
CID 113252784
1-acridin-9-yl-3-cyclohexylthiourea
CID 11056786
N-(cyclohexylcarbamothioyl)-2-fluorobenzamide
CID 4950383

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea?
The IUPAC name of 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea (CID 100663552) is 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea.
What is the SMILES notation for 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea?
The canonical SMILES for 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea is Fc1cccc(F)c1NC(=S)NC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea?
The InChIKey is SVLOPAYSIJMRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c16-12-9-6-10-13(17)14(12)19-15(20)18-11-7-4-2-1-3-5-8-11/h6,9-11H,1-5,7-8H2,(H2,18,19,20).
What are the key properties of 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea?
1-cyclooctyl-3-(2,6-difluorophenyl)thiourea has a molecular weight of 298.40 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-(2,6-difluorophenyl)thiourea is sourced from PubChem (CID 100663552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).