1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea

C13H18ClN3OS — CID 155555725

IUPAC1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea
SMILESCc1cc(Cl)cc(/C=N/NC(=S)NC(C)(C)C)c1O
InChIInChI=1S/C13H18ClN3OS/c1-8-5-10(14)6-9(11(8)18)7-15-17-12(19)16-13(2,3)4/h5-7,18H,1-4H3,(H2,16,17,19)/b15-7+
InChIKeyRVHWMGZDFISTBI-VIZOYTHASA-N
MW299.83 g/mol
LogP2.95
Rot. Bonds2

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

1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea (PubChem CID 155555725) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea
PubChem CID155555725
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea
SMILESCc1cc(Cl)cc(/C=N/NC(=S)NC(C)(C)C)c1O
InChIInChI=1S/C13H18ClN3OS/c1-8-5-10(14)6-9(11(8)18)7-15-17-12(19)16-13(2,3)4/h5-7,18H,1-4H3,(H2,16,17,19)/b15-7+
InChIKeyRVHWMGZDFISTBI-VIZOYTHASA-N
XLogP2.95
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.95
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
5-Chloro-2-hydroxybenzaldehyde thiosemicarbazone
CID 135445342
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-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)-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-tert-butyl-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135452607
1-butan-2-yl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135445517
1-tert-butyl-3-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]thiourea
CID 135445530
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)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea (CID 155555725) is 1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea is Cc1cc(Cl)cc(/C=N/NC(=S)NC(C)(C)C)c1O.
What is the InChIKey of 1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea?
The InChIKey is RVHWMGZDFISTBI-VIZOYTHASA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-8-5-10(14)6-9(11(8)18)7-15-17-12(19)16-13(2,3)4/h5-7,18H,1-4H3,(H2,16,17,19)/b15-7+.
What are the key properties of 1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea?
1-tert-butyl-3-[(E)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea has a molecular weight of 299.83 g/mol, XLogP of 2.95, 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)-(5-chloro-2-hydroxy-3-methylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 155555725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).