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

C13H19ClN2O2S — CID 87656027

IUPAC1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea
SMILESCC(O)c1cc(Cl)cc(NC(=S)NC(C)(C)C)c1O
InChIInChI=1S/C13H19ClN2O2S/c1-7(17)9-5-8(14)6-10(11(9)18)15-12(19)16-13(2,3)4/h5-7,17-18H,1-4H3,(H2,15,16,19)
InChIKeyIRYBHNKMSLNJIN-UHFFFAOYSA-N
MW302.83 g/mol
LogP3.18
Rot. Bonds2

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

1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea (PubChem CID 87656027) has the molecular formula C13H19ClN2O2S and a molecular weight of 302.83 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea
PubChem CID87656027
Molecular FormulaC13H19ClN2O2S
Molecular Weight302.83 g/mol
Exact Mass302.09
IUPAC Name1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea
SMILESCC(O)c1cc(Cl)cc(NC(=S)NC(C)(C)C)c1O
InChIInChI=1S/C13H19ClN2O2S/c1-7(17)9-5-8(14)6-10(11(9)18)15-12(19)16-13(2,3)4/h5-7,17-18H,1-4H3,(H2,15,16,19)
InChIKeyIRYBHNKMSLNJIN-UHFFFAOYSA-N
XLogP3.18
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.83
LogP ≤ 53.18
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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Related Compounds

1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 87655608
1-tert-butyl-3-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]thiourea
CID 87655541
1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea
CID 87653917
4-chloro-2,6-bis(1-hydroxyethyl)phenol
CID 21162833
1-tert-butyl-3-(3,5-dichloro-2-hydroxyphenyl)thiourea;1-(5-chloro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,5-dichloro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 157086606
2-tert-butyl-4-chloro-6-(1-hydroxyethyl)phenol
CID 84692297
1-[3-chloro-4-hydroxy-5-(1-hydroxyethyl)phenyl]-3-(3,5-dichlorophenyl)thiourea
CID 87656382
1-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]-3-cyclohexylurea
CID 69013408
1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 160848940
N-[(5-tert-butyl-3-chloro-2-hydroxyphenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17099775
1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
1-(3,5-dichloro-2-hydroxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 87654899

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea?
The IUPAC name of 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea (CID 87656027) is 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea?
The canonical SMILES for 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea is CC(O)c1cc(Cl)cc(NC(=S)NC(C)(C)C)c1O.
What is the InChIKey of 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea?
The InChIKey is IRYBHNKMSLNJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2S/c1-7(17)9-5-8(14)6-10(11(9)18)15-12(19)16-13(2,3)4/h5-7,17-18H,1-4H3,(H2,15,16,19).
What are the key properties of 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea?
1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea has a molecular weight of 302.83 g/mol, XLogP of 3.18, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea is sourced from PubChem (CID 87656027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).