1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea

C10H11Cl2N3OS — CID 135472962

IUPAC1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H11Cl2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)4-8(12)9(6)16/h3-5,16H,2H2,1H3,(H2,13,15,17)/b14-5+
InChIKeyLPOUICRMYKUGGG-LHHJGKSTSA-N
MW292.19 g/mol
LogP2.52
Rot. Bonds3

About 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea

1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea (PubChem CID 135472962) has the molecular formula C10H11Cl2N3OS and a molecular weight of 292.19 g/mol. Its IUPAC name is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea
PubChem CID135472962
Molecular FormulaC10H11Cl2N3OS
Molecular Weight292.19 g/mol
Exact Mass291.00
IUPAC Name1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C10H11Cl2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)4-8(12)9(6)16/h3-5,16H,2H2,1H3,(H2,13,15,17)/b14-5+
InChIKeyLPOUICRMYKUGGG-LHHJGKSTSA-N
XLogP2.52
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.52
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-tert-butyl-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135452580
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

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea (CID 135472962) is 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea is CCNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
The InChIKey is LPOUICRMYKUGGG-LHHJGKSTSA-N. The full InChI is InChI=1S/C10H11Cl2N3OS/c1-2-13-10(17)15-14-5-6-3-7(11)4-8(12)9(6)16/h3-5,16H,2H2,1H3,(H2,13,15,17)/b14-5+.
What are the key properties of 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea?
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea has a molecular weight of 292.19 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-ethylthiourea is sourced from PubChem (CID 135472962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).