1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea

C16H21F3N4OS — CID 9411411

IUPAC1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1ccccc1/C=N\NC(=S)NCCCN1CCOCC1
InChIInChI=1S/C16H21F3N4OS/c17-16(18,19)14-5-2-1-4-13(14)12-21-22-15(25)20-6-3-7-23-8-10-24-11-9-23/h1-2,4-5,12H,3,6-11H2,(H2,20,22,25)/b21-12-
InChIKeySAAKKCPGZMNIMW-MTJSOVHGSA-N
MW374.43 g/mol
LogP2.23
Rot. Bonds6

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

1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 9411411) has the molecular formula C16H21F3N4OS and a molecular weight of 374.43 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID9411411
Molecular FormulaC16H21F3N4OS
Molecular Weight374.43 g/mol
Exact Mass374.14
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESFC(F)(F)c1ccccc1/C=N\NC(=S)NCCCN1CCOCC1
InChIInChI=1S/C16H21F3N4OS/c17-16(18,19)14-5-2-1-4-13(14)12-21-22-15(25)20-6-3-7-23-8-10-24-11-9-23/h1-2,4-5,12H,3,6-11H2,(H2,20,22,25)/b21-12-
InChIKeySAAKKCPGZMNIMW-MTJSOVHGSA-N
XLogP2.23
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.23
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

N-(3-morpholin-4-ylpropyl)-N'-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]oxamide
CID 126182261
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
1-[(2-iodophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2402954
1-[(E)-(2,3-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
1-ethyl-3-[[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 3287198
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(E)-(1-methylindol-3-yl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508506
1-[(E)-(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6902586
1-[(4-fluorophenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2364737
1-[(E)-(2,3-dibromo-4,5-dimethoxyphenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 162667099
1-(3-morpholin-4-ylpropyl)-3-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 9411247
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411302

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 9411411) is 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is FC(F)(F)c1ccccc1/C=N\NC(=S)NCCCN1CCOCC1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is SAAKKCPGZMNIMW-MTJSOVHGSA-N. The full InChI is InChI=1S/C16H21F3N4OS/c17-16(18,19)14-5-2-1-4-13(14)12-21-22-15(25)20-6-3-7-23-8-10-24-11-9-23/h1-2,4-5,12H,3,6-11H2,(H2,20,22,25)/b21-12-.
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 374.43 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 9411411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).