1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea

C12H17N3OS — CID 139086711

IUPAC1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea
SMILESCCNC(=S)N/N=C(\C)c1ccc(C)cc1O
InChIInChI=1S/C12H17N3OS/c1-4-13-12(17)15-14-9(3)10-6-5-8(2)7-11(10)16/h5-7,16H,4H2,1-3H3,(H2,13,15,17)/b14-9+
InChIKeyGLELJWGCSUCZAQ-NTEUORMPSA-N
MW251.35 g/mol
LogP1.91
Rot. Bonds3

About 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea

1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea (PubChem CID 139086711) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea
PubChem CID139086711
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea
SMILESCCNC(=S)N/N=C(\C)c1ccc(C)cc1O
InChIInChI=1S/C12H17N3OS/c1-4-13-12(17)15-14-9(3)10-6-5-8(2)7-11(10)16/h5-7,16H,4H2,1-3H3,(H2,13,15,17)/b14-9+
InChIKeyGLELJWGCSUCZAQ-NTEUORMPSA-N
XLogP1.91
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.91
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-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea (CID 139086711) is 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea is CCNC(=S)N/N=C(\C)c1ccc(C)cc1O.
What is the InChIKey of 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea?
The InChIKey is GLELJWGCSUCZAQ-NTEUORMPSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-4-13-12(17)15-14-9(3)10-6-5-8(2)7-11(10)16/h5-7,16H,4H2,1-3H3,(H2,13,15,17)/b14-9+.
What are the key properties of 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea?
1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea has a molecular weight of 251.35 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-1-(2-hydroxy-4-methylphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 139086711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).