1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea

C12H17N3O2S — CID 135445526

IUPAC1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C12H17N3O2S/c1-12(2,3)14-11(18)15-13-7-8-4-5-9(16)6-10(8)17/h4-7,16-17H,1-3H3,(H2,14,15,18)/b13-7+
InChIKeyLTFUAYRGVLQXKC-NTUHNPAUSA-N
MW267.35 g/mol
LogP1.69
Rot. Bonds2

About 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea

1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea (PubChem CID 135445526) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea
PubChem CID135445526
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C12H17N3O2S/c1-12(2,3)14-11(18)15-13-7-8-4-5-9(16)6-10(8)17/h4-7,16-17H,1-3H3,(H2,14,15,18)/b13-7+
InChIKeyLTFUAYRGVLQXKC-NTUHNPAUSA-N
XLogP1.69
TPSA76.88 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.69
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

2,4-Dihydroxybenzaldehyde thiosemicarbazone
CID 135480747
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-(4-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
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-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 136367793
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 136502285
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447
2,4-Dihydroxybenzaldehyde semicarbazone
CID 135504430

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea (CID 135445526) is 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea?
The InChIKey is LTFUAYRGVLQXKC-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-12(2,3)14-11(18)15-13-7-8-4-5-9(16)6-10(8)17/h4-7,16-17H,1-3H3,(H2,14,15,18)/b13-7+.
What are the key properties of 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea has a molecular weight of 267.35 g/mol, XLogP of 1.69, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135445526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).