1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea

C21H33N5OS — CID 9257772

IUPAC1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H33N5OS/c1-18(19-6-8-20(9-7-19)26-12-3-2-4-13-26)23-24-21(28)22-10-5-11-25-14-16-27-17-15-25/h6-9H,2-5,10-17H2,1H3,(H2,22,24,28)/b23-18-
InChIKeyBDYCPYKNUGJBRD-NKFKGCMQSA-N
MW403.60 g/mol
LogP2.59
Rot. Bonds7

About 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea

1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea (PubChem CID 9257772) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea
PubChem CID9257772
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC Name1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H33N5OS/c1-18(19-6-8-20(9-7-19)26-12-3-2-4-13-26)23-24-21(28)22-10-5-11-25-14-16-27-17-15-25/h6-9H,2-5,10-17H2,1H3,(H2,22,24,28)/b23-18-
InChIKeyBDYCPYKNUGJBRD-NKFKGCMQSA-N
XLogP2.59
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3-morpholin-4-ylpropyl)-3-[(Z)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethylideneamino]thiourea
CID 29169323
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-(2-methoxyethyl)-3-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thiourea
CID 7934521
1-[(E)-1-(4-cyclohexylphenyl)ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 22830947
1-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9147403
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-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979334
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411302
N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
CID 43384645

Frequently Asked Questions

What is the IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea (CID 9257772) is 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea is C/C(=N/NC(=S)NCCCN1CCOCC1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea?
The InChIKey is BDYCPYKNUGJBRD-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-18(19-6-8-20(9-7-19)26-12-3-2-4-13-26)23-24-21(28)22-10-5-11-25-14-16-27-17-15-25/h6-9H,2-5,10-17H2,1H3,(H2,22,24,28)/b23-18-.
What are the key properties of 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea?
1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea has a molecular weight of 403.60 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 9257772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).