1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

C12H17N3O3S — CID 5237281

IUPAC1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NN=Cc1cc(OC)ccc1O
InChIInChI=1S/C12H17N3O3S/c1-17-6-5-13-12(19)15-14-8-9-7-10(18-2)3-4-11(9)16/h3-4,7-8,16H,5-6H2,1-2H3,(H2,13,15,19)
InChIKeyVPNITKIVRRSRSM-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.85
Rot. Bonds6

About 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 5237281) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID5237281
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NN=Cc1cc(OC)ccc1O
InChIInChI=1S/C12H17N3O3S/c1-17-6-5-13-12(19)15-14-8-9-7-10(18-2)3-4-11(9)16/h3-4,7-8,16H,5-6H2,1-2H3,(H2,13,15,19)
InChIKeyVPNITKIVRRSRSM-UHFFFAOYSA-N
XLogP0.85
TPSA75.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.85
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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Related Compounds

1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
1-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689902
1-(2-methoxyethyl)-3-[(2,3,4-trihydroxyphenyl)methylideneamino]thiourea
CID 4056507
1-[(E)-(2-hydroxy-4-propoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135717529
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135452581
1-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 135716333
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1,2,3-tris[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]guanidine
CID 135699356
1-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136782228
1-[(4-methoxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 2803675
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-methoxypropyl)thiourea
CID 135933853

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 5237281) is 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NN=Cc1cc(OC)ccc1O.
What is the InChIKey of 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is VPNITKIVRRSRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-17-6-5-13-12(19)15-14-8-9-7-10(18-2)3-4-11(9)16/h3-4,7-8,16H,5-6H2,1-2H3,(H2,13,15,19).
What are the key properties of 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 283.35 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 5237281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).