1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea

C18H25N7OS — CID 29169323

IUPAC1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H25N7OS/c1-15(16-3-5-17(6-4-16)25-14-19-13-21-25)22-23-18(27)20-7-2-8-24-9-11-26-12-10-24/h3-6,13-14H,2,7-12H2,1H3,(H2,20,23,27)/b22-15-
InChIKeyLHOGBZONGKYDQB-JCMHNJIXSA-N
MW387.51 g/mol
LogP1.18
Rot. Bonds7

About 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea

1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea (PubChem CID 29169323) has the molecular formula C18H25N7OS and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea
PubChem CID29169323
Molecular FormulaC18H25N7OS
Molecular Weight387.51 g/mol
Exact Mass387.18
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C18H25N7OS/c1-15(16-3-5-17(6-4-16)25-14-19-13-21-25)22-23-18(27)20-7-2-8-24-9-11-26-12-10-24/h3-6,13-14H,2,7-12H2,1H3,(H2,20,23,27)/b22-15-
InChIKeyLHOGBZONGKYDQB-JCMHNJIXSA-N
XLogP1.18
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea
CID 9257772
1-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9257800
1-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411591
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
1-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9147403
1-[(E)-1-(4-cyclohexylphenyl)ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 22830947
1-(2-methoxyethyl)-3-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thiourea
CID 7934521
1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8826452
1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6382816
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411302
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111387366
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979334

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea (CID 29169323) is 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea is C/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea?
The InChIKey is LHOGBZONGKYDQB-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H25N7OS/c1-15(16-3-5-17(6-4-16)25-14-19-13-21-25)22-23-18(27)20-7-2-8-24-9-11-26-12-10-24/h3-6,13-14H,2,7-12H2,1H3,(H2,20,23,27)/b22-15-.
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea?
1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea has a molecular weight of 387.51 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 29169323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).