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

C13H17Cl2N3OS — CID 135846496

IUPAC1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC(C)(C)C)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H17Cl2N3OS/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+
InChIKeyLLBBUICOTSFPKH-REZTVBANSA-N
MW334.27 g/mol
LogP3.69
Rot. Bonds2

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

1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea (PubChem CID 135846496) has the molecular formula C13H17Cl2N3OS and a molecular weight of 334.27 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
PubChem CID135846496
Molecular FormulaC13H17Cl2N3OS
Molecular Weight334.27 g/mol
Exact Mass333.05
IUPAC Name1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NC(C)(C)C)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H17Cl2N3OS/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+
InChIKeyLLBBUICOTSFPKH-REZTVBANSA-N
XLogP3.69
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.69
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

2-[1-(3,5-Dichloro-2-hydroxyphenyl)ethylidene]-1-hydrazinecarboxamide
CID 135520619
N1-(tert-butyl)-2-(3,5-dichloro-2-hydroxybenzylidene)-1-methylhydrazine-1-carbothioamide
CID 135445518
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-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135452580
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
1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135445517
1-cyclopropyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 172434646

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea (CID 135846496) is 1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)NC(C)(C)C)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea?
The InChIKey is LLBBUICOTSFPKH-REZTVBANSA-N. The full InChI is InChI=1S/C13H17Cl2N3OS/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-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea?
1-tert-butyl-3-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea has a molecular weight of 334.27 g/mol, XLogP of 3.69, 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-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 135846496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).