1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea

C9H10BrN3OS — CID 135533445

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C9H10BrN3OS/c1-11-9(15)13-12-5-6-4-7(10)2-3-8(6)14/h2-5,14H,1H3,(H2,11,13,15)/b12-5+
InChIKeyIZDNDUPFWQMKEB-LFYBBSHMSA-N
MW288.17 g/mol
LogP1.58
Rot. Bonds2

About 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 135533445) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID135533445
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C9H10BrN3OS/c1-11-9(15)13-12-5-6-4-7(10)2-3-8(6)14/h2-5,14H,1H3,(H2,11,13,15)/b12-5+
InChIKeyIZDNDUPFWQMKEB-LFYBBSHMSA-N
XLogP1.58
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 51.58
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

1-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 167713511
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methylbenzamide
CID 719568
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-hydroxy-3-methylbenzamide
CID 137203260
1-[(E)-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 110340920
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylbenzamide
CID 913575
1-[(2,5-dimethylphenyl)methylideneamino]-3-methylthiourea
CID 2401297
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 135590172
5-bromo-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 136815793
2-bromo-N-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzamide
CID 4135115

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea (CID 135533445) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is IZDNDUPFWQMKEB-LFYBBSHMSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c1-11-9(15)13-12-5-6-4-7(10)2-3-8(6)14/h2-5,14H,1H3,(H2,11,13,15)/b12-5+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 288.17 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 135533445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).