1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

C17H23N4O2S+ — CID 7934238

IUPAC1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC/C(=N/NC(=S)NCC[NH+]1CCOCC1)c1cc2ccccc2o1
InChIInChI=1S/C17H22N4O2S/c1-13(16-12-14-4-2-3-5-15(14)23-16)19-20-17(24)18-6-7-21-8-10-22-11-9-21/h2-5,12H,6-11H2,1H3,(H2,18,20,24)/p+1/b19-13-
InChIKeyYBNDJYONNBFIKA-UYRXBGFRSA-O
MW347.46 g/mol
LogP0.54
Rot. Bonds5

About 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea

1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7934238) has the molecular formula C17H23N4O2S+ and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7934238
Molecular FormulaC17H23N4O2S+
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESC/C(=N/NC(=S)NCC[NH+]1CCOCC1)c1cc2ccccc2o1
InChIInChI=1S/C17H22N4O2S/c1-13(16-12-14-4-2-3-5-15(14)23-16)19-20-17(24)18-6-7-21-8-10-22-11-9-21/h2-5,12H,6-11H2,1H3,(H2,18,20,24)/p+1/b19-13-
InChIKeyYBNDJYONNBFIKA-UYRXBGFRSA-O
XLogP0.54
TPSA63.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-ium-4-ylpropylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 7270325
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-[(E)-1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135689874
1-[(Z)-(3-methyl-1-phenylbutylidene)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978942
1-[1-(1-benzofuran-2-yl)ethylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 3386782
1-(2-fluorophenyl)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7303712
N-[2-(3-morpholin-4-ium-4-ylpropylcarbamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 8781761
1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea
CID 9071713
1-[(E)-[(E)-1,3-diphenylprop-2-enylidene]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 9411301
1-[(Z)-2,3-dihydrochromen-4-ylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8978926
1-(2-morpholin-4-ium-4-ylethyl)-3-[[(2R)-2-naphthalen-2-yloxypropanoyl]amino]thiourea
CID 8767625
1-[(Z)-1-(5-bromo-1-benzofuran-2-yl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410097

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7934238) is 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is C/C(=N/NC(=S)NCC[NH+]1CCOCC1)c1cc2ccccc2o1.
What is the InChIKey of 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is YBNDJYONNBFIKA-UYRXBGFRSA-O. The full InChI is InChI=1S/C17H22N4O2S/c1-13(16-12-14-4-2-3-5-15(14)23-16)19-20-17(24)18-6-7-21-8-10-22-11-9-21/h2-5,12H,6-11H2,1H3,(H2,18,20,24)/p+1/b19-13-.
What are the key properties of 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea?
1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 347.46 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(1-benzofuran-2-yl)ethylideneamino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7934238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).