1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea

C9H11N3OS — CID 137176391

IUPAC1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea
SMILESCN(N=Cc1ccccc1O)C(N)=S
InChIInChI=1S/C9H11N3OS/c1-12(9(10)14)11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,14)
InChIKeyJJVANFPMCSSMJR-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.90
Rot. Bonds2

About 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea

1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea (PubChem CID 137176391) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea.

Molecular Properties

Compound Name1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea
PubChem CID137176391
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea
SMILESCN(N=Cc1ccccc1O)C(N)=S
InChIInChI=1S/C9H11N3OS/c1-12(9(10)14)11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,14)
InChIKeyJJVANFPMCSSMJR-UHFFFAOYSA-N
XLogP0.90
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[[2-[[benzenecarbonothioyl(methyl)hydrazinylidene]methyl]phenyl]methylideneamino]-N-methylbenzenecarbothioamide
CID 74372775
1-methyl-1-[(E)-thiophen-2-ylmethylideneamino]thiourea
CID 119086278
2-[(E)-(dimethylhydrazinylidene)methyl]phenol;2-[(E)-hydrazinylidenemethyl]phenol;2-[(E)-(methylhydrazinylidene)methyl]phenol
CID 172938978
zinc 2-(methyliminomethyl)phenol
CID 135422153
ethane;2-(methyliminomethyl)phenol
CID 136650397
CID 155704691
CID 155704691
N-tert-butyl-N-[(2-hydroxyphenyl)methylideneamino]benzamide
CID 137119691
2-[1-[(2-hydroxyphenyl)methylideneamino]prop-1-enyliminomethyl]phenol
CID 173045611
copper;2-[(E)-hydrazinylidenemethyl]phenol;hydrate
CID 137286073
1,3-bis[(2-hydroxyphenyl)methylideneamino]thiourea
CID 3446799
2-[(E)-fluoroiminomethyl]phenol
CID 137273576
copper 2-[(E)-hydroxyiminomethyl]phenol
CID 135422084

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The IUPAC name of 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea (CID 137176391) is 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea.
What is the SMILES notation for 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The canonical SMILES for 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea is CN(N=Cc1ccccc1O)C(N)=S.
What is the InChIKey of 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
The InChIKey is JJVANFPMCSSMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-12(9(10)14)11-6-7-4-2-3-5-8(7)13/h2-6,13H,1H3,(H2,10,14).
What are the key properties of 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea?
1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea has a molecular weight of 209.27 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxyphenyl)methylideneamino]-1-methylthiourea is sourced from PubChem (CID 137176391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).