1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea

C20H28N4O4S — CID 11937385

IUPAC1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC/C(=N/OCC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N4O4S/c1-12-5-4-6-16(13(12)2)21-20(29)23-22-19(25)10-28-24-14(3)15-7-8-17-18(9-15)27-11-26-17/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,22,25)(H2,21,23,29)/b24-14-/t12-,13+,16-/m0/s1
InChIKeyJXVUWQLFLYGSTF-UITVJQMZSA-N
MW420.54 g/mol
LogP2.48
Rot. Bonds5

About 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea

1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11937385) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11937385
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC Name1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESC/C(=N/OCC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H28N4O4S/c1-12-5-4-6-16(13(12)2)21-20(29)23-22-19(25)10-28-24-14(3)15-7-8-17-18(9-15)27-11-26-17/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,22,25)(H2,21,23,29)/b24-14-/t12-,13+,16-/m0/s1
InChIKeyJXVUWQLFLYGSTF-UITVJQMZSA-N
XLogP2.48
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-tert-butylthiourea
CID 9426051
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-pentylthiourea
CID 9188051
[(2R)-1-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 11920833
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945831
2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxy-N-pentan-3-ylacetamide
CID 60605268
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 11946451
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
[(2R)-1-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 11918188
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
4-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]benzamide
CID 9207174
N-(2,3-dimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25162668
1-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11930415

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea (CID 11937385) is 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea is C/C(=N/OCC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is JXVUWQLFLYGSTF-UITVJQMZSA-N. The full InChI is InChI=1S/C20H28N4O4S/c1-12-5-4-6-16(13(12)2)21-20(29)23-22-19(25)10-28-24-14(3)15-7-8-17-18(9-15)27-11-26-17/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,22,25)(H2,21,23,29)/b24-14-/t12-,13+,16-/m0/s1.
What are the key properties of 1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 420.54 g/mol, XLogP of 2.48, 5 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-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11937385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).