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

C13H17ClN2OS — CID 87655575

IUPAC1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
SMILESOc1ccc(NC(=S)NC2CCCCC2)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c14-11-8-10(6-7-12(11)17)16-13(18)15-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,15,16,18)
InChIKeyGHCOLQVWUMJESJ-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.66
Rot. Bonds2

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

1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea (PubChem CID 87655575) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
PubChem CID87655575
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
SMILESOc1ccc(NC(=S)NC2CCCCC2)cc1Cl
InChIInChI=1S/C13H17ClN2OS/c14-11-8-10(6-7-12(11)17)16-13(18)15-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,15,16,18)
InChIKeyGHCOLQVWUMJESJ-UHFFFAOYSA-N
XLogP3.66
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'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-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
ethyl 2-chloro-4-(cyclooctylcarbamothioylamino)benzoate
CID 100663722
1-cyclohexyl-3-(3,4-dichloroanilino)thiourea
CID 8668611
1-cycloheptyl-3-phenylthiourea
CID 4085620
ethyl 2-chloro-5-(cyclohexylcarbamothioylamino)benzoate
CID 100583084
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea (CID 87655575) is 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea is Oc1ccc(NC(=S)NC2CCCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea?
The InChIKey is GHCOLQVWUMJESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-11-8-10(6-7-12(11)17)16-13(18)15-9-4-2-1-3-5-9/h6-9,17H,1-5H2,(H2,15,16,18).
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea?
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea has a molecular weight of 284.81 g/mol, XLogP of 3.66, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea is sourced from PubChem (CID 87655575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).