[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea

C12H16BrN3O2S — CID 19618047

IUPAC[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)cc(Br)c1OC(C)C
InChIInChI=1S/C12H16BrN3O2S/c1-7(2)18-11-9(13)4-8(5-10(11)17-3)6-15-16-12(14)19/h4-7H,1-3H3,(H3,14,16,19)/b15-6+
InChIKeyINBYHYPZNWTFLV-GIDUJCDVSA-N
MW346.25 g/mol
LogP2.41
Rot. Bonds5

About [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea

[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea (PubChem CID 19618047) has the molecular formula C12H16BrN3O2S and a molecular weight of 346.25 g/mol. Its IUPAC name is [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
PubChem CID19618047
Molecular FormulaC12H16BrN3O2S
Molecular Weight346.25 g/mol
Exact Mass345.01
IUPAC Name[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)cc(Br)c1OC(C)C
InChIInChI=1S/C12H16BrN3O2S/c1-7(2)18-11-9(13)4-8(5-10(11)17-3)6-15-16-12(14)19/h4-7H,1-3H3,(H3,14,16,19)/b15-6+
InChIKeyINBYHYPZNWTFLV-GIDUJCDVSA-N
XLogP2.41
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea
CID 168535236
[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 5398547
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
(NZ)-N-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 5398997
2-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]guanidine
CID 168592761
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 110514781
[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168535319
1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea
CID 110508373
[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]thiourea
CID 5124817
[(E)-[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]thiourea
CID 6872608
N'-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 5094925

Frequently Asked Questions

What is the IUPAC name of [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea (CID 19618047) is [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)cc(Br)c1OC(C)C.
What is the InChIKey of [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
The InChIKey is INBYHYPZNWTFLV-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H16BrN3O2S/c1-7(2)18-11-9(13)4-8(5-10(11)17-3)6-15-16-12(14)19/h4-7H,1-3H3,(H3,14,16,19)/b15-6+.
What are the key properties of [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea?
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea has a molecular weight of 346.25 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 19618047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).