1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

C12H17N3O2S — CID 135676076

IUPAC1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCOc1cccc(/C=N/NC(=S)NC(C)C)c1O
InChIInChI=1S/C12H17N3O2S/c1-8(2)14-12(18)15-13-7-9-5-4-6-10(17-3)11(9)16/h4-8,16H,1-3H3,(H2,14,15,18)/b13-7+
InChIKeyPFNHJMDLGHOWOT-NTUHNPAUSA-N
MW267.35 g/mol
LogP1.61
Rot. Bonds4

About 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea

1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 135676076) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID135676076
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
SMILESCOc1cccc(/C=N/NC(=S)NC(C)C)c1O
InChIInChI=1S/C12H17N3O2S/c1-8(2)14-12(18)15-13-7-9-5-4-6-10(17-3)11(9)16/h4-8,16H,1-3H3,(H2,14,15,18)/b13-7+
InChIKeyPFNHJMDLGHOWOT-NTUHNPAUSA-N
XLogP1.61
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea 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-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135745561
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
1-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135689950
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
1-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 2387400
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]cyclobutanecarboxamide
CID 923591
1-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175791
methyl 4-[[2-[(Z)-(propan-2-ylcarbamothioylhydrazinylidene)methyl]phenoxy]methyl]benzoate
CID 7934580
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
1-[(3-hydroxy-4-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 4266602

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea (CID 135676076) is 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is COc1cccc(/C=N/NC(=S)NC(C)C)c1O.
What is the InChIKey of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is PFNHJMDLGHOWOT-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8(2)14-12(18)15-13-7-9-5-4-6-10(17-3)11(9)16/h4-8,16H,1-3H3,(H2,14,15,18)/b13-7+.
What are the key properties of 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea?
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 267.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 135676076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).