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

C11H14BrN3OS — CID 135521615

IUPAC1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H14BrN3OS/c1-7(2)14-11(17)15-13-6-8-5-9(12)3-4-10(8)16/h3-7,16H,1-2H3,(H2,14,15,17)/b13-6+
InChIKeyQDDHNSOBCFFRNK-AWNIVKPZSA-N
MW316.22 g/mol
LogP2.36
Rot. Bonds3

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

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 135521615) has the molecular formula C11H14BrN3OS and a molecular weight of 316.22 g/mol. Its IUPAC name is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID135521615
Molecular FormulaC11H14BrN3OS
Molecular Weight316.22 g/mol
Exact Mass315.00
IUPAC Name1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C/c1cc(Br)ccc1O
InChIInChI=1S/C11H14BrN3OS/c1-7(2)14-11(17)15-13-6-8-5-9(12)3-4-10(8)16/h3-7,16H,1-2H3,(H2,14,15,17)/b13-6+
InChIKeyQDDHNSOBCFFRNK-AWNIVKPZSA-N
XLogP2.36
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.36
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-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]-N-methyl-1-hydrazinecarbothioamide
CID 135517193
4-Bromo-2-(((5-mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)phenol (7)
CID 135716914
N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520604
4-Bromo-2-(((3-cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)phenol
CID 135630339
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-(2-bicyclo[2.2.1]heptanyl)-3-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]thiourea
CID 135533444
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447
1-[(E)-(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]-3-tert-butylthiourea
CID 135445531
[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 135521536

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea (CID 135521615) is 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea is CC(C)NC(=S)N/N=C/c1cc(Br)ccc1O.
What is the InChIKey of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is QDDHNSOBCFFRNK-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H14BrN3OS/c1-7(2)14-11(17)15-13-6-8-5-9(12)3-4-10(8)16/h3-7,16H,1-2H3,(H2,14,15,17)/b13-6+.
What are the key properties of 1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 316.22 g/mol, XLogP of 2.36, 3 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-propan-2-ylthiourea is sourced from PubChem (CID 135521615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).