1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

C17H27ClN2O2S — CID 87655608

IUPAC1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(O)c1cc(Cl)cc(NC(=S)NC(C)(C)CC(C)(C)C)c1O
InChIInChI=1S/C17H27ClN2O2S/c1-10(21)12-7-11(18)8-13(14(12)22)19-15(23)20-17(5,6)9-16(2,3)4/h7-8,10,21-22H,9H2,1-6H3,(H2,19,20,23)
InChIKeyULLRUKGCMXIQPB-UHFFFAOYSA-N
MW358.94 g/mol
LogP4.60
Rot. Bonds4

About 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 87655608) has the molecular formula C17H27ClN2O2S and a molecular weight of 358.94 g/mol. Its IUPAC name is 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID87655608
Molecular FormulaC17H27ClN2O2S
Molecular Weight358.94 g/mol
Exact Mass358.15
IUPAC Name1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(O)c1cc(Cl)cc(NC(=S)NC(C)(C)CC(C)(C)C)c1O
InChIInChI=1S/C17H27ClN2O2S/c1-10(21)12-7-11(18)8-13(14(12)22)19-15(23)20-17(5,6)9-16(2,3)4/h7-8,10,21-22H,9H2,1-6H3,(H2,19,20,23)
InChIKeyULLRUKGCMXIQPB-UHFFFAOYSA-N
XLogP4.60
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.94
LogP ≤ 54.60
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-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 87655608) is 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(O)c1cc(Cl)cc(NC(=S)NC(C)(C)CC(C)(C)C)c1O.
What is the InChIKey of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is ULLRUKGCMXIQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2S/c1-10(21)12-7-11(18)8-13(14(12)22)19-15(23)20-17(5,6)9-16(2,3)4/h7-8,10,21-22H,9H2,1-6H3,(H2,19,20,23).
What are the key properties of 1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 358.94 g/mol, XLogP of 4.60, 4 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-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 87655608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).