1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea

C9H9Br2N3OS — CID 135667284

IUPAC1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H9Br2N3OS/c1-12-9(16)14-13-4-5-2-6(10)3-7(11)8(5)15/h2-4,15H,1H3,(H2,12,14,16)/b13-4-
InChIKeyKLONKKLSBDSLRJ-PQMHYQBVSA-N
MW367.07 g/mol
LogP2.35
Rot. Bonds2

About 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea

1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 135667284) has the molecular formula C9H9Br2N3OS and a molecular weight of 367.07 g/mol. Its IUPAC name is 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID135667284
Molecular FormulaC9H9Br2N3OS
Molecular Weight367.07 g/mol
Exact Mass364.88
IUPAC Name1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C9H9Br2N3OS/c1-12-9(16)14-13-4-5-2-6(10)3-7(11)8(5)15/h2-4,15H,1H3,(H2,12,14,16)/b13-4-
InChIKeyKLONKKLSBDSLRJ-PQMHYQBVSA-N
XLogP2.35
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.07
LogP ≤ 52.35
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

5-Bromo-2-hydroxybenzaldehyde thiosemicarbazone
CID 135409268
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-N-methyl-1-hydrazinecarbothioamide
CID 135517193
3,5-dibromo-2-methoxybenzaldehyde N-ethylthiosemicarbazone
CID 6875391
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520604
1-[[(E)-(3-bromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-phenethyl-thiourea
CID 135676314
N1-(tert-butyl)-2-(3,5-dibromo-4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472967
1-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
CID 135507635
1-[(E)-(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
CID 135445531
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135521615
methyl N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 135846000
5-Bromo-2-hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135589255
Nsc9938
CID 135408771

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea (CID 135667284) is 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C\c1cc(Br)cc(Br)c1O.
What is the InChIKey of 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is KLONKKLSBDSLRJ-PQMHYQBVSA-N. The full InChI is InChI=1S/C9H9Br2N3OS/c1-12-9(16)14-13-4-5-2-6(10)3-7(11)8(5)15/h2-4,15H,1H3,(H2,12,14,16)/b13-4-.
What are the key properties of 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea?
1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 367.07 g/mol, XLogP of 2.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 135667284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).