1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea

C13H16ClFN2S — CID 115577568

IUPAC1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
SMILESFc1cc(NC(=S)NC2CCCCC2)ccc1Cl
InChIInChI=1S/C13H16ClFN2S/c14-11-7-6-10(8-12(11)15)17-13(18)16-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,16,17,18)
InChIKeyWGDHBZKDTBDQSS-UHFFFAOYSA-N
MW286.80 g/mol
LogP4.10
Rot. Bonds2

About 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea

1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea (PubChem CID 115577568) has the molecular formula C13H16ClFN2S and a molecular weight of 286.80 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
PubChem CID115577568
Molecular FormulaC13H16ClFN2S
Molecular Weight286.80 g/mol
Exact Mass286.07
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
SMILESFc1cc(NC(=S)NC2CCCCC2)ccc1Cl
InChIInChI=1S/C13H16ClFN2S/c14-11-7-6-10(8-12(11)15)17-13(18)16-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,16,17,18)
InChIKeyWGDHBZKDTBDQSS-UHFFFAOYSA-N
XLogP4.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 54.10
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-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-cyclohexyl-3-(3,4,5-trifluorophenyl)thiourea
CID 115645245
1-cyclohexyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115583535
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)thiourea
CID 115605177
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxycyclohexyl)thiourea
CID 8669353
4-chloro-N-cyclopentyl-3-fluoroaniline
CID 43721398

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea (CID 115577568) is 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea is Fc1cc(NC(=S)NC2CCCCC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea?
The InChIKey is WGDHBZKDTBDQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2S/c14-11-7-6-10(8-12(11)15)17-13(18)16-9-4-2-1-3-5-9/h6-9H,1-5H2,(H2,16,17,18).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea?
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea has a molecular weight of 286.80 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea is sourced from PubChem (CID 115577568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).