1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea

C16H23ClN2O2S — CID 87654600

IUPAC1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea
SMILESOCCc1cc(Cl)cc(NC(=S)NCC2CCCCC2)c1O
InChIInChI=1S/C16H23ClN2O2S/c17-13-8-12(6-7-20)15(21)14(9-13)19-16(22)18-10-11-4-2-1-3-5-11/h8-9,11,20-21H,1-7,10H2,(H2,18,19,22)
InChIKeyMHRZSEBVZQFOGX-UHFFFAOYSA-N
MW342.89 g/mol
LogP3.45
Rot. Bonds5

About 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea

1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea (PubChem CID 87654600) has the molecular formula C16H23ClN2O2S and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea
PubChem CID87654600
Molecular FormulaC16H23ClN2O2S
Molecular Weight342.89 g/mol
Exact Mass342.12
IUPAC Name1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea
SMILESOCCc1cc(Cl)cc(NC(=S)NCC2CCCCC2)c1O
InChIInChI=1S/C16H23ClN2O2S/c17-13-8-12(6-7-20)15(21)14(9-13)19-16(22)18-10-11-4-2-1-3-5-11/h8-9,11,20-21H,1-7,10H2,(H2,18,19,22)
InChIKeyMHRZSEBVZQFOGX-UHFFFAOYSA-N
XLogP3.45
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea (CID 87654600) is 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea is OCCc1cc(Cl)cc(NC(=S)NCC2CCCCC2)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea?
The InChIKey is MHRZSEBVZQFOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2S/c17-13-8-12(6-7-20)15(21)14(9-13)19-16(22)18-10-11-4-2-1-3-5-11/h8-9,11,20-21H,1-7,10H2,(H2,18,19,22).
What are the key properties of 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea?
1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea has a molecular weight of 342.89 g/mol, XLogP of 3.45, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-hydroxy-3-(2-hydroxyethyl)phenyl]-3-(cyclohexylmethyl)thiourea is sourced from PubChem (CID 87654600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).