1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea

C13H17ClFN3OS — CID 155559765

IUPAC1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C13H17ClFN3OS/c1-7(17-18-12(20)16-13(2,3)4)9-5-8(15)6-10(14)11(9)19/h5-6,19H,1-4H3,(H2,16,18,20)/b17-7+
InChIKeyZNRRYSMOVHUTAS-REZTVBANSA-N
MW317.82 g/mol
LogP3.17
Rot. Bonds2

About 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea

1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea (PubChem CID 155559765) has the molecular formula C13H17ClFN3OS and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
PubChem CID155559765
Molecular FormulaC13H17ClFN3OS
Molecular Weight317.82 g/mol
Exact Mass317.08
IUPAC Name1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(Cl)c1O
InChIInChI=1S/C13H17ClFN3OS/c1-7(17-18-12(20)16-13(2,3)4)9-5-8(15)6-10(14)11(9)19/h5-6,19H,1-4H3,(H2,16,18,20)/b17-7+
InChIKeyZNRRYSMOVHUTAS-REZTVBANSA-N
XLogP3.17
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 53.17
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-(tert-butyl)-2-(3,5-dichloro-2-hydroxybenzylidene)-1-methylhydrazine-1-carbothioamide
CID 135445518
CID 135445537
CID 135445537
1-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 135445541
1-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135452580
1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea
CID 155555725
N1-Ethyl-2-(3,5-dichloro-2-hydroxybenzylidene)hydrazine-1-carbothioamide
CID 135472962
1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135445517
1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135846496
1-[(Z)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]-3-(2,2-dimethylpropyl)thiourea
CID 136829530
2-[(3,5-Dichloro-2-hydroxyphenyl)methylene]-N-(1,1-dimethylethyl)-1-methylhydrazinecarbothioamide
CID 2798056
1-tert-butyl-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135445539
1-Tert-butyl-3-[1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2798234

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea (CID 155559765) is 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(Cl)c1O.
What is the InChIKey of 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is ZNRRYSMOVHUTAS-REZTVBANSA-N. The full InChI is InChI=1S/C13H17ClFN3OS/c1-7(17-18-12(20)16-13(2,3)4)9-5-8(15)6-10(14)11(9)19/h5-6,19H,1-4H3,(H2,16,18,20)/b17-7+.
What are the key properties of 1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 317.82 g/mol, XLogP of 3.17, 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)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 155559765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).