1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione

C17H23NOS — CID 152849020

IUPAC1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione
SMILESC=CCc1cccc(/C=N/CC(=S)CC(C)(C)C)c1O
InChIInChI=1S/C17H23NOS/c1-5-7-13-8-6-9-14(16(13)19)11-18-12-15(20)10-17(2,3)4/h5-6,8-9,11,19H,1,7,10,12H2,2-4H3/b18-11+
InChIKeyTUUXHPFICCBEPS-WOJGMQOQSA-N
MW289.44 g/mol
LogP4.35
Rot. Bonds6

About 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione

1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione (PubChem CID 152849020) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione.

Molecular Properties

Compound Name1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione
PubChem CID152849020
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione
SMILESC=CCc1cccc(/C=N/CC(=S)CC(C)(C)C)c1O
InChIInChI=1S/C17H23NOS/c1-5-7-13-8-6-9-14(16(13)19)11-18-12-15(20)10-17(2,3)4/h5-6,8-9,11,19H,1,7,10,12H2,2-4H3/b18-11+
InChIKeyTUUXHPFICCBEPS-WOJGMQOQSA-N
XLogP4.35
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione 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

2-[[(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 2279280
2-[(Z)-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylidenehydrazinylidene]methyl]-6-prop-2-enylphenol
CID 136912023
1-hydroxy-2-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]guanidine
CID 135503417
2-[[(2-hydroxyphenyl)methylhydrazinylidene]methyl]-6-prop-2-enylphenol
CID 137185570
2-[(Z)-[(4-methoxyphenyl)hydrazinylidene]methyl]-6-prop-2-enylphenol
CID 136919154
2-anilino-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135490294
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
2-prop-2-enyl-6-[(E)-2-(2,3,4,5-tetramethylcyclopentyl)ethenyl]phenol
CID 170777782
2-[(4-phenylpiperazin-1-yl)iminomethyl]-6-prop-2-enylphenol
CID 727344
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 5213050
2-(dimethylsulfamoylamino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135822145
2-[[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]iminomethyl]-6-prop-2-enylphenol
CID 750368

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione?
The IUPAC name of 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione (CID 152849020) is 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione.
What is the SMILES notation for 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione?
The canonical SMILES for 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione is C=CCc1cccc(/C=N/CC(=S)CC(C)(C)C)c1O.
What is the InChIKey of 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione?
The InChIKey is TUUXHPFICCBEPS-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H23NOS/c1-5-7-13-8-6-9-14(16(13)19)11-18-12-15(20)10-17(2,3)4/h5-6,8-9,11,19H,1,7,10,12H2,2-4H3/b18-11+.
What are the key properties of 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione?
1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione has a molecular weight of 289.44 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,4-dimethylpentane-2-thione is sourced from PubChem (CID 152849020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).