1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea

C15H15N3O2S — CID 135676221

IUPAC1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C15H15N3O2S/c1-10-4-2-3-5-13(10)17-15(21)18-16-9-11-6-7-12(19)8-14(11)20/h2-9,19-20H,1H3,(H2,17,18,21)/b16-9+
InChIKeyXDFUBIPWNGJDHS-CXUHLZMHSA-N
MW301.37 g/mol
LogP2.73
Rot. Bonds3

About 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea

1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea (PubChem CID 135676221) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
PubChem CID135676221
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea
SMILESCc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C15H15N3O2S/c1-10-4-2-3-5-13(10)17-15(21)18-16-9-11-6-7-12(19)8-14(11)20/h2-9,19-20H,1H3,(H2,17,18,21)/b16-9+
InChIKeyXDFUBIPWNGJDHS-CXUHLZMHSA-N
XLogP2.73
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.73
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)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea (CID 135676221) is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea is Cc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea?
The InChIKey is XDFUBIPWNGJDHS-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-10-4-2-3-5-13(10)17-15(21)18-16-9-11-6-7-12(19)8-14(11)20/h2-9,19-20H,1H3,(H2,17,18,21)/b16-9+.
What are the key properties of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea?
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea has a molecular weight of 301.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methylphenyl)thiourea is sourced from PubChem (CID 135676221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).