1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea

C20H30N4O4S — CID 7934486

IUPAC1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCCOc1cc(/C=N\NC(=S)NCCOC)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H30N4O4S/c1-3-27-18-13-16(14-22-23-20(29)21-9-12-26-2)7-8-17(18)28-15-19(25)24-10-5-4-6-11-24/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H2,21,23,29)/b22-14-
InChIKeyLRFZHVVTDFXCHF-HMAPJEAMSA-N
MW422.55 g/mol
LogP1.92
Rot. Bonds10

About 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 7934486) has the molecular formula C20H30N4O4S and a molecular weight of 422.55 g/mol. Its IUPAC name is 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID7934486
Molecular FormulaC20H30N4O4S
Molecular Weight422.55 g/mol
Exact Mass422.20
IUPAC Name1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCCOc1cc(/C=N\NC(=S)NCCOC)ccc1OCC(=O)N1CCCCC1
InChIInChI=1S/C20H30N4O4S/c1-3-27-18-13-16(14-22-23-20(29)21-9-12-26-2)7-8-17(18)28-15-19(25)24-10-5-4-6-11-24/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H2,21,23,29)/b22-14-
InChIKeyLRFZHVVTDFXCHF-HMAPJEAMSA-N
XLogP1.92
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 51.92
H-Bond Donors ≤ 52
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

N-(3,4-dimethylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126182097
N-cyclopropyl-N'-[(Z)-[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126267752
N-benzyl-N'-[(Z)-[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126165638
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(Z)-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylideneamino]oxamide
CID 126268210
N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]-2-oxo-2-piperidin-1-ylacetamide
CID 3099208
1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6217554
1-[(4-ethoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3924940
N'-[(Z)-[3-ethoxy-4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(2-methoxyethyl)oxamide
CID 126170575
N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126018159
4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126020485
1-[(E)-(3,4-diethoxyphenyl)methylideneamino]-3-methylthiourea
CID 48834861
1-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176141

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea (CID 7934486) is 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea is CCOc1cc(/C=N\NC(=S)NCCOC)ccc1OCC(=O)N1CCCCC1.
What is the InChIKey of 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is LRFZHVVTDFXCHF-HMAPJEAMSA-N. The full InChI is InChI=1S/C20H30N4O4S/c1-3-27-18-13-16(14-22-23-20(29)21-9-12-26-2)7-8-17(18)28-15-19(25)24-10-5-4-6-11-24/h7-8,13-14H,3-6,9-12,15H2,1-2H3,(H2,21,23,29)/b22-14-.
What are the key properties of 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 422.55 g/mol, XLogP of 1.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 7934486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).