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

C17H24N4O4S — CID 9188051

IUPAC1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)CO/N=C(/C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N4O4S/c1-3-4-5-8-18-17(26)20-19-16(22)10-25-21-12(2)13-6-7-14-15(9-13)24-11-23-14/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,19,22)(H2,18,20,26)/b21-12-
InChIKeySHPWNNCQBXTFFW-MTJSOVHGSA-N
MW380.47 g/mol
LogP1.84
Rot. Bonds8

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

1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea (PubChem CID 9188051) has the molecular formula C17H24N4O4S and a molecular weight of 380.47 g/mol. Its IUPAC name is 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
PubChem CID9188051
Molecular FormulaC17H24N4O4S
Molecular Weight380.47 g/mol
Exact Mass380.15
IUPAC Name1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)CO/N=C(/C)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H24N4O4S/c1-3-4-5-8-18-17(26)20-19-16(22)10-25-21-12(2)13-6-7-14-15(9-13)24-11-23-14/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,19,22)(H2,18,20,26)/b21-12-
InChIKeySHPWNNCQBXTFFW-MTJSOVHGSA-N
XLogP1.84
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-tert-butylthiourea
CID 9426051
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
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-(3-methoxypropyl)-1-methylthiourea
CID 9365801
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11937385
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-[(E)-1-(4-acetamidophenyl)ethylideneamino]oxy-N-(1,3-benzodioxol-5-yl)acetamide
CID 46698539
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 9143836
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[[4-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8546740
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-[4-(cyanomethyl)phenyl]acetamide
CID 9261308
[2-(dimethylamino)-2-oxoethyl] 2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 8537840

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea (CID 9188051) is 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=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-pentylthiourea?
The InChIKey is SHPWNNCQBXTFFW-MTJSOVHGSA-N. The full InChI is InChI=1S/C17H24N4O4S/c1-3-4-5-8-18-17(26)20-19-16(22)10-25-21-12(2)13-6-7-14-15(9-13)24-11-23-14/h6-7,9H,3-5,8,10-11H2,1-2H3,(H,19,22)(H2,18,20,26)/b21-12-.
What are the key properties of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea?
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea has a molecular weight of 380.47 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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-pentylthiourea is sourced from PubChem (CID 9188051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).