1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea

C17H19N3O2S — CID 135676313

IUPAC1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(O)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C17H19N3O2S/c1-22-15-7-8-16(21)14(11-15)12-19-20-17(23)18-10-9-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3,(H2,18,20,23)/b19-12+
InChIKeyPIPVFDJAVUYZSX-XDHOZWIPSA-N
MW329.43 g/mol
LogP2.44
Rot. Bonds6

About 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 135676313) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID135676313
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(O)c(/C=N/NC(=S)NCCc2ccccc2)c1
InChIInChI=1S/C17H19N3O2S/c1-22-15-7-8-16(21)14(11-15)12-19-20-17(23)18-10-9-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3,(H2,18,20,23)/b19-12+
InChIKeyPIPVFDJAVUYZSX-XDHOZWIPSA-N
XLogP2.44
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.44
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-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 135676313) is 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is COc1ccc(O)c(/C=N/NC(=S)NCCc2ccccc2)c1.
What is the InChIKey of 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is PIPVFDJAVUYZSX-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-22-15-7-8-16(21)14(11-15)12-19-20-17(23)18-10-9-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3,(H2,18,20,23)/b19-12+.
What are the key properties of 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 329.43 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 135676313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).