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

C11H15N3O3S — CID 5398547

IUPAC[(Z)-(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-MLPAPPSSSA-N
MW269.33 g/mol
LogP0.88
Rot. Bonds5

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

[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (PubChem CID 5398547) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
PubChem CID5398547
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name[(Z)-(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-MLPAPPSSSA-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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Related Compounds

[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
[(E)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]thiourea
CID 19618047
[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 135804345
[4-[(E)-(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenyl] acetate
CID 19617673
1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 92856854
[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 19617933
[(E)-(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]thiourea
CID 19617965
2-[2-bromo-4-[(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]acetamide
CID 57363032
methyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168535781
methyl 2-[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 6150314
[(3-methoxy-4-propan-2-yloxy-5-prop-2-enylphenyl)methylideneamino]thiourea
CID 168535236
[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 7575205

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea (CID 5398547) is [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is COc1cc(/C=N\NC(N)=S)cc(OC)c1OC.
What is the InChIKey of [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is DMATYSZHGOMQEH-MLPAPPSSSA-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 [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea?
[(Z)-(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 [(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 5398547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).