1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea

C18H19N3O3S — CID 9213315

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccccc1/C=N\NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O3S/c1-2-22-15-6-4-3-5-14(15)11-20-21-18(25)19-10-13-7-8-16-17(9-13)24-12-23-16/h3-9,11H,2,10,12H2,1H3,(H2,19,21,25)/b20-11-
InChIKeyBEONGDHZVVETGT-JAIQZWGSSA-N
MW357.44 g/mol
LogP2.81
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea (PubChem CID 9213315) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
PubChem CID9213315
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea
SMILESCCOc1ccccc1/C=N\NC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H19N3O3S/c1-2-22-15-6-4-3-5-14(15)11-20-21-18(25)19-10-13-7-8-16-17(9-13)24-12-23-16/h3-9,11H,2,10,12H2,1H3,(H2,19,21,25)/b20-11-
InChIKeyBEONGDHZVVETGT-JAIQZWGSSA-N
XLogP2.81
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.81
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'}

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989534
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3284924
1-[(Z)-(2-ethoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 6085782
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135577065
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 135577103
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(4-ethoxyphenyl)methyl]thiourea
CID 5447347
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 16523862
2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 9212722
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136919905
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3554290

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea (CID 9213315) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea is CCOc1ccccc1/C=N\NC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea?
The InChIKey is BEONGDHZVVETGT-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-2-22-15-6-4-3-5-14(15)11-20-21-18(25)19-10-13-7-8-16-17(9-13)24-12-23-16/h3-9,11H,2,10,12H2,1H3,(H2,19,21,25)/b20-11-.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea has a molecular weight of 357.44 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-ethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 9213315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).