N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide

C12H16N2O2S — CID 137064112

IUPACN-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide
SMILESCCc1cc(/C(C)=N\NC(C)=S)c(O)cc1O
InChIInChI=1S/C12H16N2O2S/c1-4-9-5-10(12(16)6-11(9)15)7(2)13-14-8(3)17/h5-6,15-16H,4H2,1-3H3,(H,14,17)/b13-7-
InChIKeyQIWNJNJFRMWNHN-QPEQYQDCSA-N
MW252.34 g/mol
LogP2.32
Rot. Bonds3

About N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide

N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide (PubChem CID 137064112) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide
PubChem CID137064112
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide
SMILESCCc1cc(/C(C)=N\NC(C)=S)c(O)cc1O
InChIInChI=1S/C12H16N2O2S/c1-4-9-5-10(12(16)6-11(9)15)7(2)13-14-8(3)17/h5-6,15-16H,4H2,1-3H3,(H,14,17)/b13-7-
InChIKeyQIWNJNJFRMWNHN-QPEQYQDCSA-N
XLogP2.32
TPSA64.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide
CID 172958915
2-[(1,3-dimethyl-4H-cyclohepta[b]pyrrol-6-yl)methyl]-N-[1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]butanethioamide
CID 137071470
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-methylthiourea
CID 135676243
N-[(E)-1-(5-bromo-2,4-dihydroxyphenyl)ethylideneamino]-2-(4-bromophenyl)acetamide
CID 135609935
[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]carbamodithioic acid
CID 137152723
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(3-methylbutyl)thiourea
CID 135846510
1-ethyl-3-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]thiourea
CID 135751899
4-ethyl-6-(hydroxymethyl)benzene-1,3-diol
CID 84765393
1-[1-(2-hydroxy-5-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005303
4-[(Z)-2-(4-bromophenyl)-1-(hydroxyamino)ethenyl]-6-ethylbenzene-1,3-diol
CID 6997895
1-tert-butyl-3-[1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2798236
1-[2,4-dihydroxy-5-(2-methylpropyl)phenyl]ethanone
CID 59264780

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide?
The IUPAC name of N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide (CID 137064112) is N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide.
What is the SMILES notation for N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide?
The canonical SMILES for N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide is CCc1cc(/C(C)=N\NC(C)=S)c(O)cc1O.
What is the InChIKey of N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide?
The InChIKey is QIWNJNJFRMWNHN-QPEQYQDCSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-4-9-5-10(12(16)6-11(9)15)7(2)13-14-8(3)17/h5-6,15-16H,4H2,1-3H3,(H,14,17)/b13-7-.
What are the key properties of N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide?
N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide has a molecular weight of 252.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-ethyl-2,4-dihydroxyphenyl)ethylideneamino]ethanethioamide is sourced from PubChem (CID 137064112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).