1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea

C15H20ClFN2S — CID 42645366

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(F)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C15H20ClFN2S/c1-10(11-5-3-2-4-6-11)18-15(20)19-12-7-8-14(17)13(16)9-12/h7-11H,2-6H2,1H3,(H2,18,19,20)/t10-/m0/s1
InChIKeyKWSXFGKNNGOVES-JTQLQIEISA-N
MW314.86 g/mol
LogP4.73
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea (PubChem CID 42645366) has the molecular formula C15H20ClFN2S and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea
PubChem CID42645366
Molecular FormulaC15H20ClFN2S
Molecular Weight314.86 g/mol
Exact Mass314.10
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(F)c(Cl)c1)C1CCCCC1
InChIInChI=1S/C15H20ClFN2S/c1-10(11-5-3-2-4-6-11)18-15(20)19-12-7-8-14(17)13(16)9-12/h7-11H,2-6H2,1H3,(H2,18,19,20)/t10-/m0/s1
InChIKeyKWSXFGKNNGOVES-JTQLQIEISA-N
XLogP4.73
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 54.73
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-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-[(1S)-1-cyclohexylethyl]-3-(4-methylphenyl)thiourea
CID 162350823
1-(1-cyclopentylethyl)-3-phenylthiourea
CID 113235708
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-pyrrolidin-1-ylphenyl)ethyl]thiourea
CID 100725531
N-(3-chloro-4-fluorophenyl)cyclopentanecarboxamide
CID 845055
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(3-chloro-4-fluorophenyl)-3-[(3-methylphenyl)-phenylmethyl]thiourea
CID 133216290
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea (CID 42645366) is 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea is C[C@H](NC(=S)Nc1ccc(F)c(Cl)c1)C1CCCCC1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea?
The InChIKey is KWSXFGKNNGOVES-JTQLQIEISA-N. The full InChI is InChI=1S/C15H20ClFN2S/c1-10(11-5-3-2-4-6-11)18-15(20)19-12-7-8-14(17)13(16)9-12/h7-11H,2-6H2,1H3,(H2,18,19,20)/t10-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea has a molecular weight of 314.86 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-cyclohexylethyl]thiourea is sourced from PubChem (CID 42645366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).