[(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea

C13H18N4O3S — CID 135783344

IUPAC[(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(CN2CCOCC2)c1O
InChIInChI=1S/C13H18N4O3S/c14-13(21)16-15-7-9-1-2-11(18)10(12(9)19)8-17-3-5-20-6-4-17/h1-2,7,18-19H,3-6,8H2,(H3,14,16,21)/b15-7+
InChIKeyAWQJXDCCKARPGG-VIZOYTHASA-N
MW310.38 g/mol
LogP0.10
Rot. Bonds4

About [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea

[(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea (PubChem CID 135783344) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea
PubChem CID135783344
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name[(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1ccc(O)c(CN2CCOCC2)c1O
InChIInChI=1S/C13H18N4O3S/c14-13(21)16-15-7-9-1-2-11(18)10(12(9)19)8-17-3-5-20-6-4-17/h1-2,7,18-19H,3-6,8H2,(H3,14,16,21)/b15-7+
InChIKeyAWQJXDCCKARPGG-VIZOYTHASA-N
XLogP0.10
TPSA103.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

[(E)-{[2,4-dihydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene}amino]thiourea
CID 135783342
[(E)-{[2,4-dihydroxy-3-(piperidin-1-ylmethyl)phenyl]methylidene}amino]thiourea
CID 135783343
[(E)-({3-[(diethylamino)methyl]-2,4-dihydroxyphenyl}methylidene)amino]thiourea
CID 135783341
[(E)-({2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methylidene)amino]thiourea
CID 135783345
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 135510251
1-[(2,4-Dihydroxyphenyl)methylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 2367476
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 135923871
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 135923976
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[[3-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 136137556
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-methoxyethyl)-1H-1,2,4-triazole-5-thione
CID 136159986
4-[(E)-hydrazinylidenemethyl]-2-(piperazin-1-ylmethyl)benzene-1,3-diol
CID 136646914
1-[(E)-1-[4-hydroxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-3-(2-methoxyethyl)thiourea
CID 135571744

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea (CID 135783344) is [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea is NC(=S)N/N=C/c1ccc(O)c(CN2CCOCC2)c1O.
What is the InChIKey of [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea?
The InChIKey is AWQJXDCCKARPGG-VIZOYTHASA-N. The full InChI is InChI=1S/C13H18N4O3S/c14-13(21)16-15-7-9-1-2-11(18)10(12(9)19)8-17-3-5-20-6-4-17/h1-2,7,18-19H,3-6,8H2,(H3,14,16,21)/b15-7+.
What are the key properties of [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea?
[(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea has a molecular weight of 310.38 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 135783344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).