1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea

C13H17ClN2OS — CID 87656204

IUPAC1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
SMILESOc1c(Cl)cccc1NC(=S)NC1CCCCC1
InChIInChI=1S/C13H17ClN2OS/c14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h4,7-9,17H,1-3,5-6H2,(H2,15,16,18)
InChIKeyMZLLVYGKCBWGJH-UHFFFAOYSA-N
MW284.81 g/mol
LogP3.66
Rot. Bonds2

About 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea

1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea (PubChem CID 87656204) has the molecular formula C13H17ClN2OS and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
PubChem CID87656204
Molecular FormulaC13H17ClN2OS
Molecular Weight284.81 g/mol
Exact Mass284.08
IUPAC Name1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
SMILESOc1c(Cl)cccc1NC(=S)NC1CCCCC1
InChIInChI=1S/C13H17ClN2OS/c14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h4,7-9,17H,1-3,5-6H2,(H2,15,16,18)
InChIKeyMZLLVYGKCBWGJH-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': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea;1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 161041904
1-(2-chloro-3-pyridinyl)-3-cyclopentylthiourea
CID 19686507
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
CID 5220485
1-(4-bromo-2,3-dichlorophenyl)-3-cyclohexylthiourea
CID 107788670
1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
CID 116508391
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-cyclohexyl-3-(2-hydroxy-4-methylphenyl)thiourea
CID 24614846
3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
CID 91687016
1-cyclohexyl-3-quinolin-5-ylthiourea
CID 115570849
1-(3-chloro-2-hydroxyphenyl)-3-phenylthiourea
CID 87654984

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea (CID 87656204) is 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea is Oc1c(Cl)cccc1NC(=S)NC1CCCCC1.
What is the InChIKey of 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea?
The InChIKey is MZLLVYGKCBWGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2OS/c14-10-7-4-8-11(12(10)17)16-13(18)15-9-5-2-1-3-6-9/h4,7-9,17H,1-3,5-6H2,(H2,15,16,18).
What are the key properties of 1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea?
1-(3-chloro-2-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-2-hydroxyphenyl)-3-cyclohexylthiourea is sourced from PubChem (CID 87656204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).