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

C15H15N3O3S — CID 135716318

IUPAC1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C15H15N3O3S/c1-21-14-5-3-2-4-12(14)17-15(22)18-16-9-10-6-7-11(19)8-13(10)20/h2-9,19-20H,1H3,(H2,17,18,22)/b16-9+
InChIKeyDDGWIZQYKOLKGO-CXUHLZMHSA-N
MW317.37 g/mol
LogP2.43
Rot. Bonds4

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

1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea (PubChem CID 135716318) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
PubChem CID135716318
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C15H15N3O3S/c1-21-14-5-3-2-4-12(14)17-15(22)18-16-9-10-6-7-11(19)8-13(10)20/h2-9,19-20H,1H3,(H2,17,18,22)/b16-9+
InChIKeyDDGWIZQYKOLKGO-CXUHLZMHSA-N
XLogP2.43
TPSA86.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Related Compounds

CID 9554711
CID 9554711
CID 950321
CID 950321
CID 135676221
CID 135676221
CID 864381
CID 864381
CID 135480447
CID 135480447
CID 3372994
CID 3372994
CID 6905203
CID 6905203
CID 135472954
CID 135472954
CID 135521627
CID 135521627
CID 136036610
CID 136036610
CID 7575253
CID 7575253
CID 135612423
CID 135612423

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea (CID 135716318) is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
The InChIKey is DDGWIZQYKOLKGO-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-21-14-5-3-2-4-12(14)17-15(22)18-16-9-10-6-7-11(19)8-13(10)20/h2-9,19-20H,1H3,(H2,17,18,22)/b16-9+.
What are the key properties of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea?
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea has a molecular weight of 317.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 135716318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).