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

C11H15N3O2S — CID 5355637

IUPAC[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(/C(C)=N\NC(N)=S)cc1OC
InChIInChI=1S/C11H15N3O2S/c1-7(13-14-11(12)17)8-4-5-9(15-2)10(6-8)16-3/h4-6H,1-3H3,(H3,12,14,17)/b13-7-
InChIKeyIQLBAZRLMZKISH-QPEQYQDCSA-N
MW253.33 g/mol
LogP1.26
Rot. Bonds4

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

[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea (PubChem CID 5355637) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
PubChem CID5355637
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
SMILESCOc1ccc(/C(C)=N\NC(N)=S)cc1OC
InChIInChI=1S/C11H15N3O2S/c1-7(13-14-11(12)17)8-4-5-9(15-2)10(6-8)16-3/h4-6H,1-3H3,(H3,12,14,17)/b13-7-
InChIKeyIQLBAZRLMZKISH-QPEQYQDCSA-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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Related Compounds

[1-(3,4-dimethoxyphenyl)propylideneamino]thiourea
CID 915555
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
1-benzyl-3-[1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea
CID 4595010
N,N'-bis[1-(3,4-dimethoxyphenyl)ethylideneamino]octanediamide
CID 5058567
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100
4-(carbamothioylhydrazinylidene)-4-(3,4-dimethoxyphenyl)butanoic acid
CID 4994062
2-cyano-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]acetamide
CID 92664451
[(E)-1-[4-[(E)-N-(1-aminoethenylamino)-C-methylcarbonimidoyl]phenyl]ethylideneamino]thiourea
CID 166735098
[(E)-1-(4-fluorophenyl)ethylideneamino]thiourea
CID 5397680
[(Z)-1-(4-iodophenyl)ethylideneamino]thiourea
CID 103600904
(1-phenylethylideneamino)thiourea
CID 912962
[1-(3-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 77059894

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea?
The IUPAC name of [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea (CID 5355637) is [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea is COc1ccc(/C(C)=N\NC(N)=S)cc1OC.
What is the InChIKey of [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea?
The InChIKey is IQLBAZRLMZKISH-QPEQYQDCSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-7(13-14-11(12)17)8-4-5-9(15-2)10(6-8)16-3/h4-6H,1-3H3,(H3,12,14,17)/b13-7-.
What are the key properties of [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea?
[(Z)-1-(3,4-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 [(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 5355637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).