1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

C13H19N3O3S — CID 135452584

IUPAC1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C/c1cccc(OC)c1O
InChIInChI=1S/C13H19N3O3S/c1-18-8-4-7-14-13(20)16-15-9-10-5-3-6-11(19-2)12(10)17/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,14,16,20)/b15-9+
InChIKeyPZMKXOPUYSOXMX-OQLLNIDSSA-N
MW297.38 g/mol
LogP1.24
Rot. Bonds7

About 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea

1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (PubChem CID 135452584) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
PubChem CID135452584
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)N/N=C/c1cccc(OC)c1O
InChIInChI=1S/C13H19N3O3S/c1-18-8-4-7-14-13(20)16-15-9-10-5-3-6-11(19-2)12(10)17/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,14,16,20)/b15-9+
InChIKeyPZMKXOPUYSOXMX-OQLLNIDSSA-N
XLogP1.24
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea (CID 135452584) is 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)N/N=C/c1cccc(OC)c1O.
What is the InChIKey of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
The InChIKey is PZMKXOPUYSOXMX-OQLLNIDSSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-18-8-4-7-14-13(20)16-15-9-10-5-3-6-11(19-2)12(10)17/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,14,16,20)/b15-9+.
What are the key properties of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea?
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea has a molecular weight of 297.38 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 135452584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).