[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea

C11H15N3O2S — CID 5397654

IUPAC[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(/C(C)=N/NC(N)=S)c(OC)c1
InChIInChI=1S/C11H15N3O2S/c1-7(13-14-11(12)17)9-5-4-8(15-2)6-10(9)16-3/h4-6H,1-3H3,(H3,12,14,17)/b13-7+
InChIKeySDIDOEAFBZUEAS-NTUHNPAUSA-N
MW253.33 g/mol
LogP1.26
Rot. Bonds4

About [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea

[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea (PubChem CID 5397654) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea
PubChem CID5397654
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(/C(C)=N/NC(N)=S)c(OC)c1
InChIInChI=1S/C11H15N3O2S/c1-7(13-14-11(12)17)9-5-4-8(15-2)6-10(9)16-3/h4-6H,1-3H3,(H3,12,14,17)/b13-7+
InChIKeySDIDOEAFBZUEAS-NTUHNPAUSA-N
XLogP1.26
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea (CID 5397654) is [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea is COc1ccc(/C(C)=N/NC(N)=S)c(OC)c1.
What is the InChIKey of [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea?
The InChIKey is SDIDOEAFBZUEAS-NTUHNPAUSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7(13-14-11(12)17)9-5-4-8(15-2)6-10(9)16-3/h4-6H,1-3H3,(H3,12,14,17)/b13-7+.
What are the key properties of [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea?
[(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea has a molecular weight of 253.33 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(2,4-dimethoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 5397654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).