[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

C11H15N3O3S — CID 6861395

IUPAC[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)cc(OC)c1OC
InChIInChI=1S/C11H15N3O3S/c1-15-8-4-7(6-13-14-11(12)18)5-9(16-2)10(8)17-3/h4-6H,1-3H3,(H3,12,14,18)/b13-6+
InChIKeyDMATYSZHGOMQEH-AWNIVKPZSA-N
MW269.33 g/mol
LogP0.88
Rot. Bonds5

About [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea

[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 6861395) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID6861395
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1cc(/C=N/NC(N)=S)cc(OC)c1OC
InChIInChI=1S/C11H15N3O3S/c1-15-8-4-7(6-13-14-11(12)18)5-9(16-2)10(8)17-3/h4-6H,1-3H3,(H3,12,14,18)/b13-6+
InChIKeyDMATYSZHGOMQEH-AWNIVKPZSA-N
XLogP0.88
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 6861395) is [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N/NC(N)=S)cc(OC)c1OC.
What is the InChIKey of [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is DMATYSZHGOMQEH-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-15-8-4-7(6-13-14-11(12)18)5-9(16-2)10(8)17-3/h4-6H,1-3H3,(H3,12,14,18)/b13-6+.
What are the key properties of [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 269.33 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 6861395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).