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

C23H29N4OS+ — CID 9411301

IUPAC1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)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)/p+1/b13-12+,25-22+
InChIKeyLKPXTSJWAGNDQA-OZGAKYLSSA-O
MW409.58 g/mol
LogP1.87
Rot. Bonds8

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

1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (PubChem CID 9411301) has the molecular formula C23H29N4OS+ and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
PubChem CID9411301
Molecular FormulaC23H29N4OS+
Molecular Weight409.58 g/mol
Exact Mass409.21
IUPAC Name1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
SMILESS=C(NCCC[NH+]1CCOCC1)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)/p+1/b13-12+,25-22+
InChIKeyLKPXTSJWAGNDQA-OZGAKYLSSA-O
XLogP1.87
TPSA50.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ylpropyl)thiourea
CID 9411302
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(3-phenoxyphenyl)methylideneamino]thiourea
CID 9411414
1-(3-morpholin-4-ium-4-ylpropyl)-3-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 9411481
1-(cycloheptylideneamino)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411326
4-benzoyl-N-(3-morpholin-4-ium-4-ylpropyl)piperazine-1-carbothioamide
CID 8787567
1-(2-morpholin-4-ium-4-ylethyl)-3-[(Z)-[(1S)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-ylidene]amino]thiourea
CID 9216820
1-methyl-3-(3-morpholin-4-ium-4-ylpropyl)-1-[(1R)-1-phenylethyl]thiourea
CID 9231849
1-(2-methylsulfanylphenyl)-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8628012
1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7934238
1-[(2-hydroxybenzoyl)amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 2109384
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-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The IUPAC name of 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea (CID 9411301) is 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
The canonical SMILES for 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea is S=C(NCCC[NH+]1CCOCC1)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-ium-4-ylpropyl)thiourea?
The InChIKey is LKPXTSJWAGNDQA-OZGAKYLSSA-O. 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)/p+1/b13-12+,25-22+.
What are the key properties of 1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea?
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea has a molecular weight of 409.58 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 3 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-ium-4-ylpropyl)thiourea is sourced from PubChem (CID 9411301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).