1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea

C23H28N4OS — CID 9411302

IUPAC1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCCN1CCOCC1)N/N=C(\C=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N4OS/c29-23(24-14-7-15-27-16-18-28-19-17-27)26-25-22(21-10-5-2-6-11-21)13-12-20-8-3-1-4-9-20/h1-6,8-13H,7,14-19H2,(H2,24,26,29)/b13-12+,25-22+
InChIKeyLKPXTSJWAGNDQA-OZGAKYLSSA-N
MW408.57 g/mol
LogP3.29
Rot. Bonds8

About 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea

1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 9411302) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID9411302
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESS=C(NCCCN1CCOCC1)N/N=C(\C=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C23H28N4OS/c29-23(24-14-7-15-27-16-18-28-19-17-27)26-25-22(21-10-5-2-6-11-21)13-12-20-8-3-1-4-9-20/h1-6,8-13H,7,14-19H2,(H2,24,26,29)/b13-12+,25-22+
InChIKeyLKPXTSJWAGNDQA-OZGAKYLSSA-N
XLogP3.29
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.29
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-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411301
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
1-(3-morpholin-4-ylpropyl)-3-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 9411411
1-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9257800
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
N-(3-morpholin-4-ylpropyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51162206
1-(3-morpholin-4-ylpropyl)-3-[(Z)-1-(4-piperidin-1-ylphenyl)ethylideneamino]thiourea
CID 9257772
1-(3-anilinophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8679916
N-(3-morpholin-4-ylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 51155935
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
1-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9147403

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea (CID 9411302) is 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea is S=C(NCCCN1CCOCC1)N/N=C(\C=C\c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is LKPXTSJWAGNDQA-OZGAKYLSSA-N. The full InChI is InChI=1S/C23H28N4OS/c29-23(24-14-7-15-27-16-18-28-19-17-27)26-25-22(21-10-5-2-6-11-21)13-12-20-8-3-1-4-9-20/h1-6,8-13H,7,14-19H2,(H2,24,26,29)/b13-12+,25-22+.
What are the key properties of 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 408.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 9411302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).