1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea

C12H15Cl2N3OS — CID 135452580

IUPAC1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H15Cl2N3OS/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+
InChIKeyFMHHGGZNRDAEIY-GIDUJCDVSA-N
MW320.25 g/mol
LogP3.30
Rot. Bonds2

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

1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 135452580) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID135452580
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H15Cl2N3OS/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+
InChIKeyFMHHGGZNRDAEIY-GIDUJCDVSA-N
XLogP3.30
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.30
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N1-bicyclo[2.2.1]hept-5-en-2-yl-2-(3,5-dichloro-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135520573
N1-(tert-butyl)-2-(3,5-dichloro-2-hydroxybenzylidene)-1-methylhydrazine-1-carbothioamide
CID 135445518
5-Chloro-2-hydroxybenzaldehyde thiosemicarbazone
CID 135445342
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-hydroxyurea
CID 135438167
1-cyclopentyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135445516
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445523
1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445541
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(1-phenylethyl)thiourea
CID 135472958
1-cyclohexyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135616085
1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea
CID 155555725
1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 155559765
N1-Ethyl-2-(3,5-dichloro-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472962

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea (CID 135452580) is 1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is FMHHGGZNRDAEIY-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 320.25 g/mol, XLogP of 3.30, 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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 135452580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).