[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea

C13H20N4O2S — CID 135783341

IUPAC[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea
SMILESCCN(CC)Cc1c(O)ccc(/C=N/NC(N)=S)c1O
InChIInChI=1S/C13H20N4O2S/c1-3-17(4-2)8-10-11(18)6-5-9(12(10)19)7-15-16-13(14)20/h5-7,18-19H,3-4,8H2,1-2H3,(H3,14,16,20)/b15-7+
InChIKeyOFAVPVPZBNWZMF-VIZOYTHASA-N
MW296.40 g/mol
LogP1.11
Rot. Bonds6

About [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea

[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea (PubChem CID 135783341) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea
PubChem CID135783341
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea
SMILESCCN(CC)Cc1c(O)ccc(/C=N/NC(N)=S)c1O
InChIInChI=1S/C13H20N4O2S/c1-3-17(4-2)8-10-11(18)6-5-9(12(10)19)7-15-16-13(14)20/h5-7,18-19H,3-4,8H2,1-2H3,(H3,14,16,20)/b15-7+
InChIKeyOFAVPVPZBNWZMF-VIZOYTHASA-N
XLogP1.11
TPSA94.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea with MolForge

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Related Compounds

2,4-Dihydroxybenzaldehyde thiosemicarbazone
CID 135480747
[(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
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(2-hydroxyphenyl)-1H-1,2,4-triazole-5-thione
CID 162677336
[(E)-{[2,4-dihydroxy-3-(morpholin-4-ylmethyl)phenyl]methylidene}amino]thiourea
CID 135783344
[(E)-({2,4-dihydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl}methylidene)amino]thiourea
CID 135783345
4-{(E)-[(3-mercapto-5-phenyl-4H-1,2,4-triazol-4-yl)imino]methyl}-1,3-benzenediol
CID 135470797
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-thione
CID 162643945
[(E)-(2,4-dihydroxy-3-methylphenyl)methylideneamino]thiourea
CID 135993358
4-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-(3-phenylphenyl)-1H-1,2,4-triazole-5-thione
CID 162665766
1-(2,4-Dihydroxybenzylidene)thiosemicarbazide
CID 724521
2,4-Dihydroxybenzaldehyde 4-methylthiosemicarbazone
CID 135679651

Frequently Asked Questions

What is the IUPAC name of [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea (CID 135783341) is [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea is CCN(CC)Cc1c(O)ccc(/C=N/NC(N)=S)c1O.
What is the InChIKey of [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea?
The InChIKey is OFAVPVPZBNWZMF-VIZOYTHASA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-3-17(4-2)8-10-11(18)6-5-9(12(10)19)7-15-16-13(14)20/h5-7,18-19H,3-4,8H2,1-2H3,(H3,14,16,20)/b15-7+.
What are the key properties of [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea?
[(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea has a molecular weight of 296.40 g/mol, XLogP of 1.11, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[3-(diethylaminomethyl)-2,4-dihydroxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 135783341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).