1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea

C18H29N4O2S+ — CID 135571744

IUPAC1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C(\C)c1ccc(O)c(C[NH+]2CCCCC2)c1
InChIInChI=1S/C18H28N4O2S/c1-14(20-21-18(25)19-8-11-24-2)15-6-7-17(23)16(12-15)13-22-9-4-3-5-10-22/h6-7,12,23H,3-5,8-11,13H2,1-2H3,(H2,19,21,25)/p+1/b20-14+
InChIKeyXTYCGWJBNOBUAK-XSFVSMFZSA-O
MW365.52 g/mol
LogP0.80
Rot. Bonds7

About 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 135571744) has the molecular formula C18H29N4O2S+ and a molecular weight of 365.52 g/mol. Its IUPAC name is 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID135571744
Molecular FormulaC18H29N4O2S+
Molecular Weight365.52 g/mol
Exact Mass365.20
IUPAC Name1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C(\C)c1ccc(O)c(C[NH+]2CCCCC2)c1
InChIInChI=1S/C18H28N4O2S/c1-14(20-21-18(25)19-8-11-24-2)15-6-7-17(23)16(12-15)13-22-9-4-3-5-10-22/h6-7,12,23H,3-5,8-11,13H2,1-2H3,(H2,19,21,25)/p+1/b20-14+
InChIKeyXTYCGWJBNOBUAK-XSFVSMFZSA-O
XLogP0.80
TPSA70.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-N-(4-fluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ium-1-ylmethyl)phenol
CID 135588243
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-(2-methoxyethyl)-3-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]thiourea
CID 9217000
3,4-dimethoxy-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]benzamide
CID 9232532
1-(2-methoxyethyl)-3-[1-(4-nitrophenyl)ethylideneamino]thiourea
CID 3385289
1-(2-methoxyethyl)-3-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thiourea
CID 7934521
1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410063
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 9359533
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076321
(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylidenehydrazine
CID 7250182

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea (CID 135571744) is 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C(\C)c1ccc(O)c(C[NH+]2CCCCC2)c1.
What is the InChIKey of 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is XTYCGWJBNOBUAK-XSFVSMFZSA-O. The full InChI is InChI=1S/C18H28N4O2S/c1-14(20-21-18(25)19-8-11-24-2)15-6-7-17(23)16(12-15)13-22-9-4-3-5-10-22/h6-7,12,23H,3-5,8-11,13H2,1-2H3,(H2,19,21,25)/p+1/b20-14+.
What are the key properties of 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 365.52 g/mol, XLogP of 0.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 135571744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).