1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea

C13H18BrN3OS — CID 2798126

IUPAC1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
SMILESCc1cc(Br)c(O)c(C=NNC(=S)NC(C)(C)C)c1
InChIInChI=1S/C13H18BrN3OS/c1-8-5-9(11(18)10(14)6-8)7-15-17-12(19)16-13(2,3)4/h5-7,18H,1-4H3,(H2,16,17,19)
InChIKeyAXHSBMDFKMRABG-UHFFFAOYSA-N
MW344.28 g/mol
LogP3.06
Rot. Bonds2

About 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea

1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea (PubChem CID 2798126) has the molecular formula C13H18BrN3OS and a molecular weight of 344.28 g/mol. Its IUPAC name is 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea.

Molecular Properties

Compound Name1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
PubChem CID2798126
Molecular FormulaC13H18BrN3OS
Molecular Weight344.28 g/mol
Exact Mass343.04
IUPAC Name1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
SMILESCc1cc(Br)c(O)c(C=NNC(=S)NC(C)(C)C)c1
InChIInChI=1S/C13H18BrN3OS/c1-8-5-9(11(18)10(14)6-8)7-15-17-12(19)16-13(2,3)4/h5-7,18H,1-4H3,(H2,16,17,19)
InChIKeyAXHSBMDFKMRABG-UHFFFAOYSA-N
XLogP3.06
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
CID 2725308
1-[(4-bromo-1H-pyrazol-5-yl)methylideneamino]-3-tert-butylthiourea
CID 4131210
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
N-[[3-[(E)-(acetylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]acetamide
CID 135601217
2-bromo-6-[(3,5-dibromo-4-hydroxyphenyl)iminomethyl]-4-methylphenol
CID 4630820
1-tert-butyl-3-[(E)-(3,4-difluorophenyl)methylideneamino]thiourea
CID 131990815
2-bromo-6-ethenyl-4-methylphenol
CID 177021092
[(2-bromo-4-methylphenyl)methylideneamino]thiourea
CID 168534183
1-tert-butyl-3-(3,5-dimethylphenyl)thiourea
CID 8620651
1-tert-butyl-3-[(2-propoxyphenyl)methylideneamino]thiourea
CID 2725353
1-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-ethylthiourea
CID 135625883

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea?
The IUPAC name of 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea (CID 2798126) is 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea.
What is the SMILES notation for 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea?
The canonical SMILES for 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea is Cc1cc(Br)c(O)c(C=NNC(=S)NC(C)(C)C)c1.
What is the InChIKey of 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea?
The InChIKey is AXHSBMDFKMRABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3OS/c1-8-5-9(11(18)10(14)6-8)7-15-17-12(19)16-13(2,3)4/h5-7,18H,1-4H3,(H2,16,17,19).
What are the key properties of 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea?
1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea has a molecular weight of 344.28 g/mol, XLogP of 3.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea is sourced from PubChem (CID 2798126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).