1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea

C9H11N3O2S — CID 135679651

IUPAC1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C9H11N3O2S/c1-10-9(15)12-11-5-6-2-3-7(13)4-8(6)14/h2-5,13-14H,1H3,(H2,10,12,15)/b11-5+
InChIKeyXKINVHZFLTXVJH-VZUCSPMQSA-N
MW225.27 g/mol
LogP0.53
Rot. Bonds2

About 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea

1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea (PubChem CID 135679651) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea
PubChem CID135679651
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C9H11N3O2S/c1-10-9(15)12-11-5-6-2-3-7(13)4-8(6)14/h2-5,13-14H,1H3,(H2,10,12,15)/b11-5+
InChIKeyXKINVHZFLTXVJH-VZUCSPMQSA-N
XLogP0.53
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', '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

Salicylaldehyde Thiosemicarbazone
CID 135423926
2,4-Dihydroxybenzaldehyde thiosemicarbazone
CID 135480747
4-Hydroxybenzaldehyde thiosemicarbazone
CID 135408731
N1-(3-methoxypropyl)-2-(4-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520591
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)benzene-1,3-diol (13)
CID 135613107
2-[(2,4-dihydroxyphenyl)methylene]-N-(3-methoxypropyl)-1-hydrazinecarbothioamide
CID 135520595
4-(((3-Cyclohexyl-5-mercapto-4H-1,2,4-triazol-4-YL)imino)methyl)-1,3-benzenediol
CID 135630284
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
[(Z)-1-(2,4-dihydroxyphenyl)ethylideneamino]thiourea
CID 136152905
1-[1-(2-Hydroxy-4-methoxyphenyl)ethylideneamino]-3-methylthiourea
CID 3005305
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea (CID 135679651) is 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea?
The InChIKey is XKINVHZFLTXVJH-VZUCSPMQSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-10-9(15)12-11-5-6-2-3-7(13)4-8(6)14/h2-5,13-14H,1H3,(H2,10,12,15)/b11-5+.
What are the key properties of 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea?
1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea has a molecular weight of 225.27 g/mol, XLogP of 0.53, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 135679651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).