1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

C23H25F3N4O4S — CID 6217554

IUPAC1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCOc1cc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H25F3N4O4S/c1-2-33-20-13-16(7-8-19(20)34-15-21(31)30-9-11-32-12-10-30)14-27-29-22(35)28-18-6-4-3-5-17(18)23(24,25)26/h3-8,13-14H,2,9-12,15H2,1H3,(H2,28,29,35)/b27-14-
InChIKeyLCNQEXURBMKXNL-VYYCAZPPSA-N
MW510.54 g/mol
LogP3.66
Rot. Bonds8

About 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 6217554) has the molecular formula C23H25F3N4O4S and a molecular weight of 510.54 g/mol. Its IUPAC name is 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID6217554
Molecular FormulaC23H25F3N4O4S
Molecular Weight510.54 g/mol
Exact Mass510.15
IUPAC Name1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCCOc1cc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H25F3N4O4S/c1-2-33-20-13-16(7-8-19(20)34-15-21(31)30-9-11-32-12-10-30)14-27-29-22(35)28-18-6-4-3-5-17(18)23(24,25)26/h3-8,13-14H,2,9-12,15H2,1H3,(H2,28,29,35)/b27-14-
InChIKeyLCNQEXURBMKXNL-VYYCAZPPSA-N
XLogP3.66
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.54
LogP ≤ 53.66
H-Bond Donors ≤ 52
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

N-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-2-morpholin-4-ylacetamide
CID 126018159
N-(3-chloro-2-methylphenyl)-N'-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]pentanediamide
CID 126168992
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-ethyloxamide
CID 126175427
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
4-bromo-N-[(E)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]benzamide
CID 126020485
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126165010
N'-[(Z)-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-N-(2-methoxyphenyl)oxamide
CID 126157320
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126158937
N'-[(Z)-[3-ethoxy-4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]-N-prop-2-enyloxamide
CID 126163586
2-[2-ethoxy-4-[(Z)-[(2-fluorophenyl)carbamothioylhydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 7933596
2-(2-ethoxy-4-formylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7820624
1-[(Z)-[3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 7934486

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 6217554) is 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is CCOc1cc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LCNQEXURBMKXNL-VYYCAZPPSA-N. The full InChI is InChI=1S/C23H25F3N4O4S/c1-2-33-20-13-16(7-8-19(20)34-15-21(31)30-9-11-32-12-10-30)14-27-29-22(35)28-18-6-4-3-5-17(18)23(24,25)26/h3-8,13-14H,2,9-12,15H2,1H3,(H2,28,29,35)/b27-14-.
What are the key properties of 1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 510.54 g/mol, XLogP of 3.66, 8 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-morpholin-4-yl-2-oxoethoxy)phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 6217554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).