1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea

C15H20BrFN2S2 — CID 100602819

IUPAC1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)NCCSC1CCCCC1
InChIInChI=1S/C15H20BrFN2S2/c16-11-6-7-14(13(17)10-11)19-15(20)18-8-9-21-12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9H2,(H2,18,19,20)
InChIKeyDCGGLBVFAPVARA-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.94
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea

1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea (PubChem CID 100602819) has the molecular formula C15H20BrFN2S2 and a molecular weight of 391.38 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea
PubChem CID100602819
Molecular FormulaC15H20BrFN2S2
Molecular Weight391.38 g/mol
Exact Mass390.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea
SMILESFc1cc(Br)ccc1NC(=S)NCCSC1CCCCC1
InChIInChI=1S/C15H20BrFN2S2/c16-11-6-7-14(13(17)10-11)19-15(20)18-8-9-21-12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9H2,(H2,18,19,20)
InChIKeyDCGGLBVFAPVARA-UHFFFAOYSA-N
XLogP4.94
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.94
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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Related Compounds

1-(4-bromo-2-fluorophenyl)-3-ethylthiourea
CID 8669013
N-(4-bromo-2-fluorophenyl)-2-cycloheptylacetamide
CID 114457942
1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
CID 100689537
1-(4-bromo-2-fluorophenyl)-3-[3-(3,5-dimethylpiperidin-1-yl)propyl]thiourea
CID 133154863
1-(2-cyclohexylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100603150
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(4-bromo-2-fluorophenyl)thiourea
CID 124833725
1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
CID 100689137
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(2-cyclohexylsulfanylethyl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 100603032
1-(4-bromo-2-fluorophenyl)-3-[2-(N-ethyl-4-methylanilino)ethyl]thiourea
CID 100753377
N-(4-bromo-2-fluorophenyl)-2-oxocyclohexane-1-carbothioamide
CID 12832958
1-(4-bromo-2-fluorophenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100769588

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea (CID 100602819) is 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea is Fc1cc(Br)ccc1NC(=S)NCCSC1CCCCC1.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea?
The InChIKey is DCGGLBVFAPVARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2S2/c16-11-6-7-14(13(17)10-11)19-15(20)18-8-9-21-12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9H2,(H2,18,19,20).
What are the key properties of 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea?
1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea has a molecular weight of 391.38 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea is sourced from PubChem (CID 100602819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).