1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

C15H22N4O3S — CID 135521471

IUPAC1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1O
InChIInChI=1S/C15H22N4O3S/c1-21-14-10-12(2-3-13(14)20)11-17-18-15(23)16-4-5-19-6-8-22-9-7-19/h2-3,10-11,20H,4-9H2,1H3,(H2,16,18,23)/b17-11+
InChIKeyYKMFALQGVCDXMM-GZTJUZNOSA-N
MW338.43 g/mol
LogP0.53
Rot. Bonds6

About 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 135521471) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID135521471
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCOc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1O
InChIInChI=1S/C15H22N4O3S/c1-21-14-10-12(2-3-13(14)20)11-17-18-15(23)16-4-5-19-6-8-22-9-7-19/h2-3,10-11,20H,4-9H2,1H3,(H2,16,18,23)/b17-11+
InChIKeyYKMFALQGVCDXMM-GZTJUZNOSA-N
XLogP0.53
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

2-[(2-hydroxy-3-methoxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452584
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
1-[(E)-2,3-Dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-(2-methoxyethyl)thiourea
CID 9653705
1-[[(E)-(5-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135433240
1-[(E)-(3-ethoxy-2-hydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135519866
1-butyl-3-[[(E)-(5-ethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]thiourea
CID 135676295
2-methoxy-5-[(E)-(morpholin-4-ylimino)methyl]phenol
CID 6903171
3-Hydroxy-4-Methoxybenzaldehyde Thiosemicarbazone
CID 6870649
Semicarbazide, 1-(4-hydroxy-3-methoxybenzylidene)-3-thio-
CID 135704545
1-(2-morpholin-4-ylethyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6902868
1-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-methylthiourea
CID 9670180
1-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-propan-2-ylthiourea
CID 9689461

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea (CID 135521471) is 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is COc1cc(/C=N/NC(=S)NCCN2CCOCC2)ccc1O.
What is the InChIKey of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is YKMFALQGVCDXMM-GZTJUZNOSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-21-14-10-12(2-3-13(14)20)11-17-18-15(23)16-4-5-19-6-8-22-9-7-19/h2-3,10-11,20H,4-9H2,1H3,(H2,16,18,23)/b17-11+.
What are the key properties of 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 338.43 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 135521471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).