1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea

C12H15I2N3OS — CID 135445536

IUPAC1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C12H15I2N3OS/c1-12(2,3)16-11(19)17-15-6-7-4-8(13)5-9(14)10(7)18/h4-6,18H,1-3H3,(H2,16,17,19)/b15-6+
InChIKeyANRCAJAAQXFTRY-GIDUJCDVSA-N
MW503.15 g/mol
LogP3.20
Rot. Bonds2

About 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea

1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea (PubChem CID 135445536) has the molecular formula C12H15I2N3OS and a molecular weight of 503.15 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea
PubChem CID135445536
Molecular FormulaC12H15I2N3OS
Molecular Weight503.15 g/mol
Exact Mass502.90
IUPAC Name1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1cc(I)cc(I)c1O
InChIInChI=1S/C12H15I2N3OS/c1-12(2,3)16-11(19)17-15-6-7-4-8(13)5-9(14)10(7)18/h4-6,18H,1-3H3,(H2,16,17,19)/b15-6+
InChIKeyANRCAJAAQXFTRY-GIDUJCDVSA-N
XLogP3.20
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.15
LogP ≤ 53.20
H-Bond Donors ≤ 53
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': 'iodine', '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-Cyclohexylthiosemicarbazono)methyl-phenol
CID 135676207
2-[(2-hydroxyphenyl)methylene]-N-(3-methoxypropyl)hydrazine-1-carbothioamide
CID 135452581
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yl]thiourea
CID 136367793
2-Hydroxybenzaldehyde thiosemicarbazone
CID 727917
CID 135445537
CID 135445537
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533447
1-tert-butyl-3-[(E)-(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 135445526
N-Methyl-2-[1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]hydrazine-1-carbothioamide
CID 135474199
Salicylaldehyde thiocarbohydrazone
CID 135646935
[(2-Hydroxy-3-prop-2-enylphenyl)methylideneamino]thiourea
CID 668122
1-tert-butyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135452607

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea (CID 135445536) is 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C/c1cc(I)cc(I)c1O.
What is the InChIKey of 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea?
The InChIKey is ANRCAJAAQXFTRY-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H15I2N3OS/c1-12(2,3)16-11(19)17-15-6-7-4-8(13)5-9(14)10(7)18/h4-6,18H,1-3H3,(H2,16,17,19)/b15-6+.
What are the key properties of 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea has a molecular weight of 503.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135445536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).