1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea

C13H17F2N3OS — CID 135445537

IUPAC1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(F)c1O
InChIInChI=1S/C13H17F2N3OS/c1-7(17-18-12(20)16-13(2,3)4)9-5-8(14)6-10(15)11(9)19/h5-6,19H,1-4H3,(H2,16,18,20)/b17-7+
InChIKeyLNXOUMUIRMAHEG-REZTVBANSA-N
MW301.36 g/mol
LogP2.66
Rot. Bonds2

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

1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135445537) has the molecular formula C13H17F2N3OS and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea
PubChem CID135445537
Molecular FormulaC13H17F2N3OS
Molecular Weight301.36 g/mol
Exact Mass301.11
IUPAC Name1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(F)c1O
InChIInChI=1S/C13H17F2N3OS/c1-7(17-18-12(20)16-13(2,3)4)9-5-8(14)6-10(15)11(9)19/h5-6,19H,1-4H3,(H2,16,18,20)/b17-7+
InChIKeyLNXOUMUIRMAHEG-REZTVBANSA-N
XLogP2.66
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.66
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-neopentyl-2-[1-(3,5-difluoro-2-hydroxyphenyl)ethylidene]hydrazine-1-carbothioamide
CID 135445538
1-(2-methoxyethyl)-3-[[(1E)-1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]amino]thiourea
CID 135521507
1-tert-butyl-3-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]thiourea
CID 135445536
1-tert-butyl-3-[(E)-1-(3-chloro-5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 155559765
3-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethyl-thiourea
CID 135438137
N-Methyl-2-[1-(6-oxocyclohexa-2,4-dien-1-ylidene)ethyl]hydrazine-1-carbothioamide
CID 135474199
3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1,1-dimethylthiourea
CID 135509177
1-tert-butyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135452607
2-Hydroxybenzaldehyde N-ethylthiosemicarbazone
CID 135502775
1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea
CID 135445530
1-(2,2-dimethylpropyl)-3-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 135445540
1-tert-butyl-3-[(E)-(2-hydroxy-3,5-dimethylphenyl)methylideneamino]thiourea
CID 135715618

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea (CID 135445537) is 1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)NC(C)(C)C)c1cc(F)cc(F)c1O.
What is the InChIKey of 1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is LNXOUMUIRMAHEG-REZTVBANSA-N. The full InChI is InChI=1S/C13H17F2N3OS/c1-7(17-18-12(20)16-13(2,3)4)9-5-8(14)6-10(15)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-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea?
1-tert-butyl-3-[(E)-1-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 301.36 g/mol, XLogP of 2.66, 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-(3,5-difluoro-2-hydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135445537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).