1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea

C17H24F2N4O3S — CID 9411675

IUPAC1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cc(/C=N\NC(=S)NCCCN2CCOCC2)ccc1OC(F)F
InChIInChI=1S/C17H24F2N4O3S/c1-24-15-11-13(3-4-14(15)26-16(18)19)12-21-22-17(27)20-5-2-6-23-7-9-25-10-8-23/h3-4,11-12,16H,2,5-10H2,1H3,(H2,20,22,27)/b21-12-
InChIKeyUXLOTXFJAPBICR-MTJSOVHGSA-N
MW402.47 g/mol
LogP1.82
Rot. Bonds9

About 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea

1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 9411675) has the molecular formula C17H24F2N4O3S and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID9411675
Molecular FormulaC17H24F2N4O3S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Name1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1cc(/C=N\NC(=S)NCCCN2CCOCC2)ccc1OC(F)F
InChIInChI=1S/C17H24F2N4O3S/c1-24-15-11-13(3-4-14(15)26-16(18)19)12-21-22-17(27)20-5-2-6-23-7-9-25-10-8-23/h3-4,11-12,16H,2,5-10H2,1H3,(H2,20,22,27)/b21-12-
InChIKeyUXLOTXFJAPBICR-MTJSOVHGSA-N
XLogP1.82
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.82
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

1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
[2-methoxy-4-[(Z)-(3-morpholin-4-ylpropylcarbamothioylhydrazinylidene)methyl]phenyl] cyclopropanecarboxylate
CID 9411660
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
[2-methoxy-4-[(Z)-(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] 2-fluorobenzoate
CID 6251288
1-(2-morpholin-4-ylethyl)-3-[(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 2369734
[2-methoxy-4-[(2-morpholin-4-ylethylcarbamothioylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 5235420
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111051758
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 162667099
1-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508469
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (CID 9411675) is 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is COc1cc(/C=N\NC(=S)NCCCN2CCOCC2)ccc1OC(F)F.
What is the InChIKey of 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is UXLOTXFJAPBICR-MTJSOVHGSA-N. The full InChI is InChI=1S/C17H24F2N4O3S/c1-24-15-11-13(3-4-14(15)26-16(18)19)12-21-22-17(27)20-5-2-6-23-7-9-25-10-8-23/h3-4,11-12,16H,2,5-10H2,1H3,(H2,20,22,27)/b21-12-.
What are the key properties of 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 402.47 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 9411675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).