(5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea

C12H17IN2O2 — CID 12761827

IUPAC(5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea
SMILESCC(C)(C)c1cc(I)c(O)c(CNC(N)=O)c1
InChIInChI=1S/C12H17IN2O2/c1-12(2,3)8-4-7(6-15-11(14)17)10(16)9(13)5-8/h4-5,16H,6H2,1-3H3,(H3,14,15,17)
InChIKeyULUUXWPYPVMNRR-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.46
Rot. Bonds2

About (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea

(5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea (PubChem CID 12761827) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea.

Molecular Properties

Compound Name(5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea
PubChem CID12761827
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name(5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea
SMILESCC(C)(C)c1cc(I)c(O)c(CNC(N)=O)c1
InChIInChI=1S/C12H17IN2O2/c1-12(2,3)8-4-7(6-15-11(14)17)10(16)9(13)5-8/h4-5,16H,6H2,1-3H3,(H3,14,15,17)
InChIKeyULUUXWPYPVMNRR-UHFFFAOYSA-N
XLogP2.46
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

LY 231617
CID 3968
4-Tert-butyl-2,6-bis((dimethylamino)methyl)phenol
CID 223214
4-Tert-butyl-2-((cyclohexylamino)methyl)-6-methylphenol
CID 241059
2,4-Di-tert-butyl-6-dimethylaminomethyl-phenol
CID 224533
2-Aminomethyl-4-t-butyl-6-iodophenol
CID 119286
2-Aminomethyl-4-tert-butyl-6-iodophenol hydrochloride
CID 12634263
2-(Aminomethyl)-6-iodo-4-(1-methylcyclopentyl)phenol;hydrochloride
CID 45264140
2-(Aminomethyl)-4,6-di-tert-butylphenol
CID 12652148
1,1-dimethylethyl N-[2-hydroxy-3-iodo-5-(1,1-dimethylethyl)phenylmethyl]carbamate
CID 12761811
2-Hydroxy-3-iodo-5-(1,1-dimethylethyl)phenylmethanesulfamic acid
CID 12761852
2-(Aminomethyl)-4-butan-2-yl-6-iodophenol;hydrochloride
CID 21430754
2-(Aminomethyl)-4-(2,2-dimethylpropyl)-6-iodophenol;hydrochloride
CID 21430771

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea?
The IUPAC name of (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea (CID 12761827) is (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea.
What is the SMILES notation for (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea?
The canonical SMILES for (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea is CC(C)(C)c1cc(I)c(O)c(CNC(N)=O)c1.
What is the InChIKey of (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea?
The InChIKey is ULUUXWPYPVMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-12(2,3)8-4-7(6-15-11(14)17)10(16)9(13)5-8/h4-5,16H,6H2,1-3H3,(H3,14,15,17).
What are the key properties of (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea?
(5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea has a molecular weight of 348.18 g/mol, XLogP of 2.46, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-hydroxy-3-iodophenyl)methylurea is sourced from PubChem (CID 12761827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).