1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea

C17H18BrN3OS — CID 110508566

IUPAC1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCC(C)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Br
InChIInChI=1S/C17H18BrN3OS/c1-12(2)22-16-9-8-13(10-15(16)18)11-19-21-17(23)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,20,21,23)/b19-11+
InChIKeyAGRMDIAIQYOYSZ-YBFXNURJSA-N
MW392.32 g/mol
LogP4.56
Rot. Bonds5

About 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 110508566) has the molecular formula C17H18BrN3OS and a molecular weight of 392.32 g/mol. Its IUPAC name is 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID110508566
Molecular FormulaC17H18BrN3OS
Molecular Weight392.32 g/mol
Exact Mass391.04
IUPAC Name1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCC(C)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Br
InChIInChI=1S/C17H18BrN3OS/c1-12(2)22-16-9-8-13(10-15(16)18)11-19-21-17(23)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,20,21,23)/b19-11+
InChIKeyAGRMDIAIQYOYSZ-YBFXNURJSA-N
XLogP4.56
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.32
LogP ≤ 54.56
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

1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256691
1-[(4-bromophenyl)methylideneamino]-3-phenylthiourea
CID 909294
N-[(Z)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-2-chlorobenzamide
CID 110509270
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
2-[2-bromo-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-phenylacetamide
CID 6174493
1-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 136786868
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-phenylthiourea
CID 110508570
1-[(5-bromo-2-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 5150962
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]aniline
CID 6073337
1-[(Z)-(3-bromo-4-fluorophenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 9256332
[(3-methyl-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 168534379
1,3-bis[(2-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 2566373

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea (CID 110508566) is 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea is CC(C)Oc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1Br.
What is the InChIKey of 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is AGRMDIAIQYOYSZ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H18BrN3OS/c1-12(2)22-16-9-8-13(10-15(16)18)11-19-21-17(23)20-14-6-4-3-5-7-14/h3-12H,1-2H3,(H2,20,21,23)/b19-11+.
What are the key properties of 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 392.32 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-bromo-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 110508566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).