1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea

C17H19N3O2S — CID 135676134

IUPAC1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
SMILESC/C(=N\NC(=S)NCCc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H19N3O2S/c1-12(15-8-7-14(21)11-16(15)22)19-20-17(23)18-10-9-13-5-3-2-4-6-13/h2-8,11,21-22H,9-10H2,1H3,(H2,18,20,23)/b19-12+
InChIKeyGRPDASVKOJOMHR-XDHOZWIPSA-N
MW329.43 g/mol
LogP2.53
Rot. Bonds5

About 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 135676134) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID135676134
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
SMILESC/C(=N\NC(=S)NCCc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C17H19N3O2S/c1-12(15-8-7-14(21)11-16(15)22)19-20-17(23)18-10-9-13-5-3-2-4-6-13/h2-8,11,21-22H,9-10H2,1H3,(H2,18,20,23)/b19-12+
InChIKeyGRPDASVKOJOMHR-XDHOZWIPSA-N
XLogP2.53
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea (CID 135676134) is 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea is C/C(=N\NC(=S)NCCc1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is GRPDASVKOJOMHR-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-12(15-8-7-14(21)11-16(15)22)19-20-17(23)18-10-9-13-5-3-2-4-6-13/h2-8,11,21-22H,9-10H2,1H3,(H2,18,20,23)/b19-12+.
What are the key properties of 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 329.43 g/mol, XLogP of 2.53, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 135676134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).