1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea

C16H16BrN3O2S — CID 162665080

IUPAC1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(Br)c(/C=N/NC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H16BrN3O2S/c1-21-14-8-11(13(17)9-15(14)22-2)10-18-20-16(23)19-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,20,23)/b18-10+
InChIKeyHLFUQYIVWCLXRL-VCHYOVAHSA-N
MW394.29 g/mol
LogP3.79
Rot. Bonds5

About 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 162665080) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID162665080
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(Br)c(/C=N/NC(=S)Nc2ccccc2)cc1OC
InChIInChI=1S/C16H16BrN3O2S/c1-21-14-8-11(13(17)9-15(14)22-2)10-18-20-16(23)19-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,20,23)/b18-10+
InChIKeyHLFUQYIVWCLXRL-VCHYOVAHSA-N
XLogP3.79
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.79
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea (CID 162665080) is 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea is COc1cc(Br)c(/C=N/NC(=S)Nc2ccccc2)cc1OC.
What is the InChIKey of 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is HLFUQYIVWCLXRL-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-21-14-8-11(13(17)9-15(14)22-2)10-18-20-16(23)19-12-6-4-3-5-7-12/h3-10H,1-2H3,(H2,19,20,23)/b18-10+.
What are the key properties of 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 394.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 162665080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).