1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea

C17H19N3OS — CID 135675951

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1
InChIInChI=1S/C17H19N3OS/c1-11-5-4-6-12(2)16(11)18-17(22)20-19-13(3)14-7-9-15(21)10-8-14/h4-10,21H,1-3H3,(H2,18,20,22)/b19-13+
InChIKeyMNRKMNLKMNYVRO-CPNJWEJPSA-N
MW313.43 g/mol
LogP3.72
Rot. Bonds3

About 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135675951) has the molecular formula C17H19N3OS and a molecular weight of 313.43 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
PubChem CID135675951
Molecular FormulaC17H19N3OS
Molecular Weight313.43 g/mol
Exact Mass313.12
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1
InChIInChI=1S/C17H19N3OS/c1-11-5-4-6-12(2)16(11)18-17(22)20-19-13(3)14-7-9-15(21)10-8-14/h4-10,21H,1-3H3,(H2,18,20,22)/b19-13+
InChIKeyMNRKMNLKMNYVRO-CPNJWEJPSA-N
XLogP3.72
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea (CID 135675951) is 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(O)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is MNRKMNLKMNYVRO-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H19N3OS/c1-11-5-4-6-12(2)16(11)18-17(22)20-19-13(3)14-7-9-15(21)10-8-14/h4-10,21H,1-3H3,(H2,18,20,22)/b19-13+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 313.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-1-(4-hydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135675951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).