1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea

C13H15F3N2OS — CID 157169520

IUPAC1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea
SMILESOC1CCC(NC(=S)Nc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C13H15F3N2OS/c14-7-5-10(15)12(11(16)6-7)18-13(20)17-8-1-3-9(19)4-2-8/h5-6,8-9,19H,1-4H2,(H2,17,18,20)
InChIKeyANHKAMHLJMNVCR-UHFFFAOYSA-N
MW304.34 g/mol
LogP2.69
Rot. Bonds2

About 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea

1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea (PubChem CID 157169520) has the molecular formula C13H15F3N2OS and a molecular weight of 304.34 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea
PubChem CID157169520
Molecular FormulaC13H15F3N2OS
Molecular Weight304.34 g/mol
Exact Mass304.09
IUPAC Name1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea
SMILESOC1CCC(NC(=S)Nc2c(F)cc(F)cc2F)CC1
InChIInChI=1S/C13H15F3N2OS/c14-7-5-10(15)12(11(16)6-7)18-13(20)17-8-1-3-9(19)4-2-8/h5-6,8-9,19H,1-4H2,(H2,17,18,20)
InChIKeyANHKAMHLJMNVCR-UHFFFAOYSA-N
XLogP2.69
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea?
The IUPAC name of 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea (CID 157169520) is 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea is OC1CCC(NC(=S)Nc2c(F)cc(F)cc2F)CC1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea?
The InChIKey is ANHKAMHLJMNVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2OS/c14-7-5-10(15)12(11(16)6-7)18-13(20)17-8-1-3-9(19)4-2-8/h5-6,8-9,19H,1-4H2,(H2,17,18,20).
What are the key properties of 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea?
1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea has a molecular weight of 304.34 g/mol, XLogP of 2.69, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-3-(2,4,6-trifluorophenyl)thiourea is sourced from PubChem (CID 157169520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).