1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea

C12H16IN3O2S — CID 137168386

IUPAC1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(I)c(O)c(OCC)c1
InChIInChI=1S/C12H16IN3O2S/c1-3-14-12(19)16-15-7-8-5-9(13)11(17)10(6-8)18-4-2/h5-7,17H,3-4H2,1-2H3,(H2,14,16,19)/b15-7-
InChIKeyWMQMIVBFBRPDAN-CHHVJCJISA-N
MW393.25 g/mol
LogP2.21
Rot. Bonds5

About 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea

1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea (PubChem CID 137168386) has the molecular formula C12H16IN3O2S and a molecular weight of 393.25 g/mol. Its IUPAC name is 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
PubChem CID137168386
Molecular FormulaC12H16IN3O2S
Molecular Weight393.25 g/mol
Exact Mass393.00
IUPAC Name1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\c1cc(I)c(O)c(OCC)c1
InChIInChI=1S/C12H16IN3O2S/c1-3-14-12(19)16-15-7-8-5-9(13)11(17)10(6-8)18-4-2/h5-7,17H,3-4H2,1-2H3,(H2,14,16,19)/b15-7-
InChIKeyWMQMIVBFBRPDAN-CHHVJCJISA-N
XLogP2.21
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.25
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea 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

1-[(Z)-(3-bromo-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea
CID 137157534
1-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-ethylthiourea
CID 126378055
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 135730853
N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 137068277
1-[[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-ethylthiourea
CID 3642879
1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3511527
1-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-3-octadecylthiourea
CID 135460232
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-2-(4-ethylphenyl)acetamide
CID 137180791
N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-methylbenzamide
CID 137051313
N'-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]oxamide
CID 136676413
1-[(3-bromo-4-ethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 4021218
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea (CID 137168386) is 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C\c1cc(I)c(O)c(OCC)c1.
What is the InChIKey of 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is WMQMIVBFBRPDAN-CHHVJCJISA-N. The full InChI is InChI=1S/C12H16IN3O2S/c1-3-14-12(19)16-15-7-8-5-9(13)11(17)10(6-8)18-4-2/h5-7,17H,3-4H2,1-2H3,(H2,14,16,19)/b15-7-.
What are the key properties of 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea?
1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 393.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 137168386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).