1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea

C16H22ClFN4OS — CID 8826452

IUPAC1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESC/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H22ClFN4OS/c1-12(14-4-3-13(18)11-15(14)17)20-21-16(24)19-5-2-6-22-7-9-23-10-8-22/h3-4,11H,2,5-10H2,1H3,(H2,19,21,24)/b20-12-
InChIKeyVRSTWTKDPGHMLV-NDENLUEZSA-N
MW372.90 g/mol
LogP2.39
Rot. Bonds6

About 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea

1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 8826452) has the molecular formula C16H22ClFN4OS and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID8826452
Molecular FormulaC16H22ClFN4OS
Molecular Weight372.90 g/mol
Exact Mass372.12
IUPAC Name1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESC/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(F)cc1Cl
InChIInChI=1S/C16H22ClFN4OS/c1-12(14-4-3-13(18)11-15(14)17)20-21-16(24)19-5-2-6-22-7-9-23-10-8-22/h3-4,11H,2,5-10H2,1H3,(H2,19,21,24)/b20-12-
InChIKeyVRSTWTKDPGHMLV-NDENLUEZSA-N
XLogP2.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9257800
1-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9147403
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591
1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea
CID 9257772
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657952
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095
1-(4-fluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669181
1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea
CID 29169323
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
1-[(4-fluorobenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657307

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea (CID 8826452) is 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is C/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(F)cc1Cl.
What is the InChIKey of 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is VRSTWTKDPGHMLV-NDENLUEZSA-N. The full InChI is InChI=1S/C16H22ClFN4OS/c1-12(14-4-3-13(18)11-15(14)17)20-21-16(24)19-5-2-6-22-7-9-23-10-8-22/h3-4,11H,2,5-10H2,1H3,(H2,19,21,24)/b20-12-.
What are the key properties of 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 372.90 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 8826452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).