(3-bromo-2-hydroxy-5-methoxyphenyl)thiourea

C8H9BrN2O2S — CID 169359991

IUPAC(3-bromo-2-hydroxy-5-methoxyphenyl)thiourea
SMILESCOc1cc(Br)c(O)c(NC(N)=S)c1
InChIInChI=1S/C8H9BrN2O2S/c1-13-4-2-5(9)7(12)6(3-4)11-8(10)14/h2-3,12H,1H3,(H3,10,11,14)
InChIKeyUCYOMIAFFQYVTO-UHFFFAOYSA-N
MW277.14 g/mol
LogP1.82
Rot. Bonds2

About (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea

(3-bromo-2-hydroxy-5-methoxyphenyl)thiourea (PubChem CID 169359991) has the molecular formula C8H9BrN2O2S and a molecular weight of 277.14 g/mol. Its IUPAC name is (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea.

Molecular Properties

Compound Name(3-bromo-2-hydroxy-5-methoxyphenyl)thiourea
PubChem CID169359991
Molecular FormulaC8H9BrN2O2S
Molecular Weight277.14 g/mol
Exact Mass275.96
IUPAC Name(3-bromo-2-hydroxy-5-methoxyphenyl)thiourea
SMILESCOc1cc(Br)c(O)c(NC(N)=S)c1
InChIInChI=1S/C8H9BrN2O2S/c1-13-4-2-5(9)7(12)6(3-4)11-8(10)14/h2-3,12H,1H3,(H3,10,11,14)
InChIKeyUCYOMIAFFQYVTO-UHFFFAOYSA-N
XLogP1.82
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.14
LogP ≤ 51.82
H-Bond Donors ≤ 53
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

methyl 3-(carbamothioylamino)-2-hydroxy-5-methoxybenzoate
CID 169357737
methyl 3-bromo-5-(carbamothioylamino)-2-fluoro-6-hydroxybenzoate
CID 169359081
2,6-dibromo-4-[(2-bromo-5-methoxyanilino)methyl]phenol
CID 107740862
(2-bromo-5-methylphenyl)thiourea
CID 82757187
(2,4-dibromo-6-methoxyphenyl)thiourea
CID 138682629
(3,5-dichloro-2-hydroxy-4-methylphenyl)thiourea
CID 169359962
(4-bromo-2,5-dichlorophenyl)thiourea
CID 169356189
2,6-dibromo-4-methoxyaniline
CID 542895
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
2-bromo-4-(2-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107277897
(5-acetyl-2-bromophenyl)thiourea
CID 169359829
2-(3-bromo-2-hydroxy-5-methoxyphenyl)-1-(diaminomethylidene)guanidine
CID 168605908

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea?
The IUPAC name of (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea (CID 169359991) is (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea.
What is the SMILES notation for (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea?
The canonical SMILES for (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea is COc1cc(Br)c(O)c(NC(N)=S)c1.
What is the InChIKey of (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea?
The InChIKey is UCYOMIAFFQYVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2O2S/c1-13-4-2-5(9)7(12)6(3-4)11-8(10)14/h2-3,12H,1H3,(H3,10,11,14).
What are the key properties of (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea?
(3-bromo-2-hydroxy-5-methoxyphenyl)thiourea has a molecular weight of 277.14 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-hydroxy-5-methoxyphenyl)thiourea is sourced from PubChem (CID 169359991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).