1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea

C15H15N3O2S — CID 135480447

IUPAC1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cccc(/C=N/NC(=S)Nc2ccccc2)c1O
InChIInChI=1S/C15H15N3O2S/c1-20-13-9-5-6-11(14(13)19)10-16-18-15(21)17-12-7-3-2-4-8-12/h2-10,19H,1H3,(H2,17,18,21)/b16-10+
InChIKeyAGFSOPAIQRPBHK-MHWRWJLKSA-N
MW301.37 g/mol
LogP2.72
Rot. Bonds4

About 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea (PubChem CID 135480447) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
PubChem CID135480447
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cccc(/C=N/NC(=S)Nc2ccccc2)c1O
InChIInChI=1S/C15H15N3O2S/c1-20-13-9-5-6-11(14(13)19)10-16-18-15(21)17-12-7-3-2-4-8-12/h2-10,19H,1H3,(H2,17,18,21)/b16-10+
InChIKeyAGFSOPAIQRPBHK-MHWRWJLKSA-N
XLogP2.72
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea (CID 135480447) is 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea is COc1cccc(/C=N/NC(=S)Nc2ccccc2)c1O.
What is the InChIKey of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is AGFSOPAIQRPBHK-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-20-13-9-5-6-11(14(13)19)10-16-18-15(21)17-12-7-3-2-4-8-12/h2-10,19H,1H3,(H2,17,18,21)/b16-10+.
What are the key properties of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 301.37 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135480447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).