1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea

C11H15ClN2OS — CID 87653917

IUPAC1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea
SMILESCC(C)(C)NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C11H15ClN2OS/c1-11(2,3)14-10(16)13-8-6-7(12)4-5-9(8)15/h4-6,15H,1-3H3,(H2,13,14,16)
InChIKeyMLYJLZMYIAKYBO-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.13
Rot. Bonds1

About 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea

1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea (PubChem CID 87653917) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea
PubChem CID87653917
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea
SMILESCC(C)(C)NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C11H15ClN2OS/c1-11(2,3)14-10(16)13-8-6-7(12)4-5-9(8)15/h4-6,15H,1-3H3,(H2,13,14,16)
InChIKeyMLYJLZMYIAKYBO-UHFFFAOYSA-N
XLogP3.13
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.13
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-(5-chloro-2-hydroxyphenyl)-3-(4-chlorophenyl)thiourea
CID 87655959
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
1-(5-chloro-2-hydroxyphenyl)-3-(2-methoxyethyl)thiourea
CID 124749200
1-tert-butyl-3-[5-chloro-2-hydroxy-3-(1-hydroxyethyl)phenyl]thiourea
CID 87656027
1-(5-chloro-2-hydroxyphenyl)-3-(2-nitrophenyl)thiourea
CID 127594666
4-chloro-2-(ethylamino)phenol
CID 15847212
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
1-tert-butyl-3-(2,4-dimethylphenyl)thiourea
CID 2797643
1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea
CID 134097370
N-(5-chloro-2-hydroxyphenyl)methanethioamide
CID 145012471

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea (CID 87653917) is 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea is CC(C)(C)NC(=S)Nc1cc(Cl)ccc1O.
What is the InChIKey of 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea?
The InChIKey is MLYJLZMYIAKYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-11(2,3)14-10(16)13-8-6-7(12)4-5-9(8)15/h4-6,15H,1-3H3,(H2,13,14,16).
What are the key properties of 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea?
1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea has a molecular weight of 258.77 g/mol, XLogP of 3.13, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(5-chloro-2-hydroxyphenyl)thiourea is sourced from PubChem (CID 87653917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).