[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea

C12H17N3O3S — CID 5411492

IUPAC[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
SMILESCOc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIInChI=1S/C12H17N3O3S/c1-7(14-15-12(13)19)8-5-9(16-2)11(18-4)10(6-8)17-3/h5-6H,1-4H3,(H3,13,15,19)/b14-7-
InChIKeyMAUDBTSCSBAQQG-AUWJEWJLSA-N
MW283.35 g/mol
LogP1.27
Rot. Bonds5

About [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea

[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea (PubChem CID 5411492) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
PubChem CID5411492
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
SMILESCOc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC
InChIInChI=1S/C12H17N3O3S/c1-7(14-15-12(13)19)8-5-9(16-2)11(18-4)10(6-8)17-3/h5-6H,1-4H3,(H3,13,15,19)/b14-7-
InChIKeyMAUDBTSCSBAQQG-AUWJEWJLSA-N
XLogP1.27
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.27
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

N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
CID 135548620
[(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 44315200
(E)-2-(1-(3,4-dimethoxyphenyl)propylidene)hydrazinecarboxamide
CID 9634169
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
N'',N'''-bis(3,4,5-trimethoxybenzylidene)thiocarbonohydrazide
CID 6899594
5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 775110
1-propan-2-yl-3-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
CID 9569149
1-prop-2-enyl-3-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea
CID 9647221
[(E)-[(E)-4-(3,4-dimethoxyphenyl)but-3-en-2-ylidene]amino]thiourea
CID 13614621
[(E)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]thiourea
CID 7408015
Veratraldehyde (8CI), thiosemicarbazone
CID 6474566
[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea
CID 25105618

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea (CID 5411492) is [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea is COc1cc(/C(C)=N\NC(N)=S)cc(OC)c1OC.
What is the InChIKey of [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea?
The InChIKey is MAUDBTSCSBAQQG-AUWJEWJLSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7(14-15-12(13)19)8-5-9(16-2)11(18-4)10(6-8)17-3/h5-6H,1-4H3,(H3,13,15,19)/b14-7-.
What are the key properties of [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea?
[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea has a molecular weight of 283.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 5411492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).