1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea

C16H17N3OS — CID 135472960

IUPAC1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESOc1ccccc1/C=N/NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H17N3OS/c20-15-9-5-4-8-14(15)12-18-19-16(21)17-11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H2,17,19,21)/b18-12+
InChIKeyGGSDCXNQBXWGLZ-LDADJPATSA-N
MW299.40 g/mol
LogP2.43
Rot. Bonds5

About 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 135472960) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID135472960
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea
SMILESOc1ccccc1/C=N/NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H17N3OS/c20-15-9-5-4-8-14(15)12-18-19-16(21)17-11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H2,17,19,21)/b18-12+
InChIKeyGGSDCXNQBXWGLZ-LDADJPATSA-N
XLogP2.43
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea (CID 135472960) is 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is Oc1ccccc1/C=N/NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is GGSDCXNQBXWGLZ-LDADJPATSA-N. The full InChI is InChI=1S/C16H17N3OS/c20-15-9-5-4-8-14(15)12-18-19-16(21)17-11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H2,17,19,21)/b18-12+.
What are the key properties of 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 299.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 135472960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).