1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea

C12H15Br2N3OS — CID 110508373

IUPAC1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(Br)c(OC(C)C)c(Br)c1
InChIInChI=1S/C12H15Br2N3OS/c1-7(2)18-11-9(13)4-8(5-10(11)14)6-16-17-12(19)15-3/h4-7H,1-3H3,(H2,15,17,19)/b16-6+
InChIKeyAEQHWXXBSUZQOH-OMCISZLKSA-N
MW409.15 g/mol
LogP3.43
Rot. Bonds4

About 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 110508373) has the molecular formula C12H15Br2N3OS and a molecular weight of 409.15 g/mol. Its IUPAC name is 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID110508373
Molecular FormulaC12H15Br2N3OS
Molecular Weight409.15 g/mol
Exact Mass406.93
IUPAC Name1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1cc(Br)c(OC(C)C)c(Br)c1
InChIInChI=1S/C12H15Br2N3OS/c1-7(2)18-11-9(13)4-8(5-10(11)14)6-16-17-12(19)15-3/h4-7H,1-3H3,(H2,15,17,19)/b16-6+
InChIKeyAEQHWXXBSUZQOH-OMCISZLKSA-N
XLogP3.43
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.15
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-methylthiourea
CID 2789867
N-[(Z)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 110509420
1-[(E)-[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylideneamino]-3-methylthiourea
CID 110508390
1-[(Z)-(3,5-dichlorophenyl)methylideneamino]-3-methylthiourea
CID 5381070
1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508566
[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168535319
1-[(Z)-[3-bromo-5-methoxy-4-(pyridin-2-ylmethoxy)phenyl]methylideneamino]-3-methylthiourea
CID 6291658
1-methyl-3-[(E)-[3-[(E)-(methylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]thiourea
CID 6903322
1-[[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylideneamino]-3-methylthiourea
CID 3648708
1-[(E)-(3,5-dichloro-4-propoxyphenyl)methylideneamino]-3-methylthiourea
CID 110508385
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 110514781

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea (CID 110508373) is 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1cc(Br)c(OC(C)C)c(Br)c1.
What is the InChIKey of 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is AEQHWXXBSUZQOH-OMCISZLKSA-N. The full InChI is InChI=1S/C12H15Br2N3OS/c1-7(2)18-11-9(13)4-8(5-10(11)14)6-16-17-12(19)15-3/h4-7H,1-3H3,(H2,15,17,19)/b16-6+.
What are the key properties of 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 409.15 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dibromo-4-propan-2-yloxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 110508373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).