1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

C17H24N4O5S — CID 9365801

IUPAC1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)CO/N=C(/C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N4O5S/c1-12(13-5-6-14-15(9-13)25-11-24-14)20-26-10-16(22)19-21(2)17(27)18-7-4-8-23-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,27)(H,19,22)/b20-12-
InChIKeyOEPUKSXGHRAJMV-NDENLUEZSA-N
MW396.47 g/mol
LogP1.03
Rot. Bonds8

About 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea

1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 9365801) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID9365801
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Name1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)CO/N=C(/C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N4O5S/c1-12(13-5-6-14-15(9-13)25-11-24-14)20-26-10-16(22)19-21(2)17(27)18-7-4-8-23-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,27)(H,19,22)/b20-12-
InChIKeyOEPUKSXGHRAJMV-NDENLUEZSA-N
XLogP1.03
TPSA93.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
CID 9188051
2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-(3-phenylpropyl)acetamide
CID 60605299
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-tert-butylthiourea
CID 9426051
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 9473963
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8546740
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840
2-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-(1,3-benzodioxol-5-yl)acetamide
CID 46698539
1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9330446
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 55405509
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143836

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea (CID 9365801) is 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)NC(=O)CO/N=C(/C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is OEPUKSXGHRAJMV-NDENLUEZSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-12(13-5-6-14-15(9-13)25-11-24-14)20-26-10-16(22)19-21(2)17(27)18-7-4-8-23-3/h5-6,9H,4,7-8,10-11H2,1-3H3,(H,18,27)(H,19,22)/b20-12-.
What are the key properties of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea?
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 396.47 g/mol, XLogP of 1.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 9365801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).