1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

C17H19N3O2S — CID 135745561

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(/C=N/NC(=S)Nc2c(C)cccc2C)c1O
InChIInChI=1S/C17H19N3O2S/c1-11-6-4-7-12(2)15(11)19-17(23)20-18-10-13-8-5-9-14(22-3)16(13)21/h4-10,21H,1-3H3,(H2,19,20,23)/b18-10+
InChIKeyONCQQPXECUUPHO-VCHYOVAHSA-N
MW329.43 g/mol
LogP3.34
Rot. Bonds4

About 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (PubChem CID 135745561) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
PubChem CID135745561
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
SMILESCOc1cccc(/C=N/NC(=S)Nc2c(C)cccc2C)c1O
InChIInChI=1S/C17H19N3O2S/c1-11-6-4-7-12(2)15(11)19-17(23)20-18-10-13-8-5-9-14(22-3)16(13)21/h4-10,21H,1-3H3,(H2,19,20,23)/b18-10+
InChIKeyONCQQPXECUUPHO-VCHYOVAHSA-N
XLogP3.34
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.34
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'}

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Related Compounds

1-(2-methoxy-6-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123792711
1-(4-fluorophenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135842072
1-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-propan-2-ylthiourea
CID 135676076
1-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
CID 136816674
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)oxamide
CID 5146554
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136766974
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135717008
[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 135666337
1-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-3-(2,6-dimethylphenyl)urea
CID 77108051
ethyl N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamate
CID 135458848
1-(2,3-dimethylphenyl)-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
CID 2382768
1-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4563993

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea (CID 135745561) is 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is COc1cccc(/C=N/NC(=S)Nc2c(C)cccc2C)c1O.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
The InChIKey is ONCQQPXECUUPHO-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-11-6-4-7-12(2)15(11)19-17(23)20-18-10-13-8-5-9-14(22-3)16(13)21/h4-10,21H,1-3H3,(H2,19,20,23)/b18-10+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea has a molecular weight of 329.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135745561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).